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 206.8
[M+Na]+ 505.02652 213.7
[M-H]- 481.03002 214.5
[M+NH4]+ 500.07112 215.2
[M+K]+ 521.00046 207.9
[M+H-H2O]+ 465.03456 200.1
[M+HCOO]- 527.03550 212.9
[M+CH3COO]- 541.05115 228.6
[M+Na-2H]- 503.01197 205.9
[M]+ 482.03675 215.6
[M]- 482.03785 215.6
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.