CID 24846666

Thiazole-5-acetic acid, 4-(p-chlorophenyl)-2-(o-methoxy-alpha-sulfobenzylamino)-, methyl ester

Structural Information

Molecular Formula
C20H19ClN2O6S2
SMILES
COC1=CC=CC=C1CN(C2=NC(=C(S2)CC(=O)OC)C3=CC=C(C=C3)Cl)S(=O)(=O)O
InChI
InChI=1S/C20H19ClN2O6S2/c1-28-16-6-4-3-5-14(16)12-23(31(25,26)27)20-22-19(13-7-9-15(21)10-8-13)17(30-20)11-18(24)29-2/h3-10H,11-12H2,1-2H3,(H,25,26,27)
InChIKey
XNTPERBOPOADTJ-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-[(2-methoxyphenyl)methyl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.0373 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.04458 207.9
[M+Na]+ 505.02652 215.4
[M-H]- 481.03002 217.0
[M+NH4]+ 500.07112 217.0
[M+K]+ 521.00046 210.3
[M+H-H2O]+ 465.03456 200.8
[M+HCOO]- 527.03550 215.5
[M+CH3COO]- 541.05115 230.6
[M+Na-2H]- 503.01197 207.2
[M]+ 482.03675 218.4
[M]- 482.03785 218.4
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.