PubChemLite - (e)-3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methyl-prop-2-enoic acid (C22H19Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C/C(=C\C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)/C(=O)O

InChI

InChI=1S/C22H19Cl2N5O3S/c1-12(21(31)32)8-13-2-6-18(16(23)9-13)25-20(30)11-33-22-26-27-28-29(22)19-7-5-15(10-17(19)24)14-3-4-14/h2,5-10,14H,3-4,11H2,1H3,(H,25,30)(H,31,32)/b12-8+

InChIKey

FXLKJTSTUIQJNC-XYOKQWHBSA-N

Compound name

(E)-3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylprop-2-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	504.06584	205.0
[M+Na]+	526.04778	213.7
[M-H]-	502.05128	211.3
[M+NH4]+	521.09238	204.9
[M+K]+	542.02172	204.2
[M+H-H2O]+	486.05582	196.6
[M+HCOO]-	548.05676	208.3
[M+CH3COO]-	562.07241	211.3
[M+Na-2H]-	524.03323	200.3
[M]+	503.05801	212.8
[M]-	503.05911	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.06584

205.0

[M+Na]+

526.04778

213.7

[M-H]-

502.05128

211.3

[M+NH4]+

521.09238

204.9

[M+K]+

542.02172

204.2

[M+H-H2O]+

486.05582

196.6

[M+HCOO]-

548.05676

208.3

[M+CH3COO]-

562.07241

211.3

[M+Na-2H]-

524.03323

200.3

[M]+

503.05801

212.8

[M]-

503.05911

212.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(e)-3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methyl-prop-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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