CID 24846665

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

Structural Information

Molecular Formula
C19H17ClN2O6S2
SMILES
COC(=O)CC1=C(N=C(S1)N(CC2=CC=CC=C2O)S(=O)(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O6S2/c1-28-17(24)10-16-18(12-6-8-14(20)9-7-12)21-19(29-16)22(30(25,26)27)11-13-4-2-3-5-15(13)23/h2-9,23H,10-11H2,1H3,(H,25,26,27)
InChIKey
XFVHQQNEQQVNRL-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.02167 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.02895 202.8
[M+Na]+ 491.01089 210.2
[M-H]- 467.01439 210.7
[M+NH4]+ 486.05549 211.8
[M+K]+ 506.98483 204.6
[M+H-H2O]+ 451.01893 196.3
[M+HCOO]- 513.01987 209.2
[M+CH3COO]- 527.03552 225.8
[M+Na-2H]- 488.99634 202.3
[M]+ 468.02112 211.3
[M]- 468.02222 211.3
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.