CID 5275171

3-chloro-4-[[2-[2-(2-chloro-4-methyl-phenyl)phenyl]sulfanylacetyl]amino]benzoic acid

Structural Information

Molecular Formula
C22H17Cl2NO3S
SMILES
CC1=CC(=C(C=C1)C2=CC=CC=C2SCC(=O)NC3=C(C=C(C=C3)C(=O)O)Cl)Cl
InChI
InChI=1S/C22H17Cl2NO3S/c1-13-6-8-15(17(23)10-13)16-4-2-3-5-20(16)29-12-21(26)25-19-9-7-14(22(27)28)11-18(19)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKey
DLIDWMISTXQSAF-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0306 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.03788 197.9
[M+Na]+ 468.01982 206.2
[M-H]- 444.02332 206.2
[M+NH4]+ 463.06442 208.2
[M+K]+ 483.99376 198.0
[M+H-H2O]+ 428.02786 191.1
[M+HCOO]- 490.02880 205.0
[M+CH3COO]- 504.04445 227.0
[M+Na-2H]- 466.00527 195.8
[M]+ 445.03005 204.5
[M]- 445.03115 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.