CID 3054249

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

Structural Information

Molecular Formula
C20H19ClN2O6S2
SMILES
COC1=CC=C(C=C1)C(NC2=NC(=C(S2)CC(=O)OC)C3=CC=C(C=C3)Cl)S(=O)(=O)O
InChI
InChI=1S/C20H19ClN2O6S2/c1-28-15-9-5-13(6-10-15)19(31(25,26)27)23-20-22-18(12-3-7-14(21)8-4-12)16(30-20)11-17(24)29-2/h3-10,19H,11H2,1-2H3,(H,22,23)(H,25,26,27)
InChIKey
SJZHUTRPFHDPOX-UHFFFAOYSA-N
Compound name
[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-(4-methoxyphenyl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.0373 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.04458 207.5
[M+Na]+ 505.02652 217.8
[M+NH4]+ 500.07112 212.2
[M+K]+ 521.00046 211.4
[M-H]- 481.03002 209.9
[M+Na-2H]- 503.01197 213.0
[M]+ 482.03675 210.6
[M]- 482.03785 210.6
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.