PubChemLite - 2-butenoic acid, 3-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-, methyl ester, (2z)- (C23H21Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21Cl2N5O3S/c1-13(9-22(32)33-2)15-5-7-19(17(24)10-15)26-21(31)12-34-23-27-28-29-30(23)20-8-6-16(11-18(20)25)14-3-4-14/h5-11,14H,3-4,12H2,1-2H3,(H,26,31)/b13-9-

InChIKey

BQDPDDGDVGIPGJ-LCYFTJDESA-N

Compound name

methyl (Z)-3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]but-2-enoate

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]+	518.08148	211.6
[M+Na]+	540.06342	220.2
[M-H]-	516.06692	218.9
[M+NH4]+	535.10802	211.6
[M+K]+	556.03736	211.3
[M+H-H2O]+	500.07146	202.4
[M+HCOO]-	562.07240	215.8
[M+CH3COO]-	576.08805	217.9
[M+Na-2H]-	538.04887	206.5
[M]+	517.07365	221.1
[M]-	517.07475	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.08148

211.6

[M+Na]+

540.06342

220.2

[M-H]-

516.06692

218.9

[M+NH4]+

535.10802

211.6

[M+K]+

556.03736

211.3

[M+H-H2O]+

500.07146

202.4

[M+HCOO]-

562.07240

215.8

[M+CH3COO]-

576.08805

217.9

[M+Na-2H]-

538.04887

206.5

[M]+

517.07365

221.1

[M]-

517.07475

221.1

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

2-butenoic acid, 3-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-, methyl ester, (2z)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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