CID 3054246

4(p-chlorophenyl)-2-(alpha-sulfobenzylamino)thiazole-5-acetic acid methyl ester

Structural Information

Molecular Formula
C19H17ClN2O5S2
SMILES
COC(=O)CC1=C(N=C(S1)NC(C2=CC=CC=C2)S(=O)(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O5S2/c1-27-16(23)11-15-17(12-7-9-14(20)10-8-12)21-19(28-15)22-18(29(24,25)26)13-5-3-2-4-6-13/h2-10,18H,11H2,1H3,(H,21,22)(H,24,25,26)
InChIKey
SZHYUUQKUKWLDU-UHFFFAOYSA-N
Compound name
[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-phenylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.02673 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.03401 199.9
[M+Na]+ 475.01595 210.6
[M+NH4]+ 470.06055 205.3
[M+K]+ 490.98989 203.6
[M-H]- 451.01945 202.8
[M+Na-2H]- 473.00140 206.2
[M]+ 452.02618 203.2
[M]- 452.02728 203.2
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.