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 200.3
[M+Na]+ 475.01595 207.6
[M-H]- 451.01945 208.0
[M+NH4]+ 470.06055 210.0
[M+K]+ 490.98989 201.1
[M+H-H2O]+ 435.02399 193.8
[M+HCOO]- 497.02493 206.7
[M+CH3COO]- 511.04058 222.3
[M+Na-2H]- 473.00140 200.0
[M]+ 452.02618 207.1
[M]- 452.02728 207.1
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.