CID 3054248

4-(p-chlorophenyl)-2-((p-chloro-alpha-sulfobenzyl)amino)thiazole-5-acetic acid methyl ester

Structural Information

Molecular Formula
C19H16Cl2N2O5S2
SMILES
COC(=O)CC1=C(N=C(S1)NC(C2=CC=C(C=C2)Cl)S(=O)(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H16Cl2N2O5S2/c1-28-16(24)10-15-17(11-2-6-13(20)7-3-11)22-19(29-15)23-18(30(25,26)27)12-4-8-14(21)9-5-12/h2-9,18H,10H2,1H3,(H,22,23)(H,25,26,27)
InChIKey
WOKSXYCAEXOENW-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.98776 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.99504 203.9
[M+Na]+ 508.97698 211.9
[M-H]- 484.98048 211.6
[M+NH4]+ 504.02158 213.0
[M+K]+ 524.95092 205.0
[M+H-H2O]+ 468.98502 198.5
[M+HCOO]- 530.98596 205.5
[M+CH3COO]- 545.00161 227.3
[M+Na-2H]- 506.96243 202.6
[M]+ 485.98721 212.3
[M]- 485.98831 212.3
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.