CID 5275170

Methyl 3-chloro-4-[[2-[2-(2-chloro-4-methyl-phenyl)phenyl]sulfanylacetyl]amino]benzoate

Structural Information

Molecular Formula
C23H19Cl2NO3S
SMILES
CC1=CC(=C(C=C1)C2=CC=CC=C2SCC(=O)NC3=C(C=C(C=C3)C(=O)OC)Cl)Cl
InChI
InChI=1S/C23H19Cl2NO3S/c1-14-7-9-16(18(24)11-14)17-5-3-4-6-21(17)30-13-22(27)26-20-10-8-15(12-19(20)25)23(28)29-2/h3-12H,13H2,1-2H3,(H,26,27)
InChIKey
IGNCDIKPINQYQF-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.04626 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05354 203.3
[M+Na]+ 482.03548 211.6
[M-H]- 458.03898 212.8
[M+NH4]+ 477.08008 213.8
[M+K]+ 498.00942 204.1
[M+H-H2O]+ 442.04352 195.9
[M+HCOO]- 504.04446 211.5
[M+CH3COO]- 518.06011 231.4
[M+Na-2H]- 480.02093 200.9
[M]+ 459.04571 211.8
[M]- 459.04681 211.8
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.