PubChemLite - Tetrazolyl compound, 6 (C24H19Cl2N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCC(=O)O)Cl)Cl

InChI

InChI=1S/C24H19Cl2N5O4S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)36-13-22(32)27-20-8-5-16(11-18(20)25)15-3-6-17(7-4-15)35-12-23(33)34/h2-11H,12-13H2,1H3,(H,27,32)(H,33,34)

InChIKey

RUUTXFMIBONPLT-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenoxy]acetic 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]+	544.06075	218.0
[M+Na]+	566.04269	226.5
[M-H]-	542.04619	225.1
[M+NH4]+	561.08729	220.4
[M+K]+	582.01663	218.7
[M+H-H2O]+	526.05073	207.5
[M+HCOO]-	588.05167	221.4
[M+CH3COO]-	602.06732	224.5
[M+Na-2H]-	564.02814	214.9
[M]+	543.05292	226.6
[M]-	543.05402	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.06075

218.0

[M+Na]+

566.04269

226.5

[M-H]-

542.04619

225.1

[M+NH4]+

561.08729

220.4

[M+K]+

582.01663

218.7

[M+H-H2O]+

526.05073

207.5

[M+HCOO]-

588.05167

221.4

[M+CH3COO]-

602.06732

224.5

[M+Na-2H]-

564.02814

214.9

[M]+

543.05292

226.6

[M]-

543.05402

226.6

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

Tetrazolyl compound, 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe