CID 3057834

5-thiazoleacetic acid, 2-((o-chlorobenzyl)amino)-4-(p-chlorophenyl)-

Structural Information

Molecular Formula
C18H14Cl2N2O2S
SMILES
C1=CC=C(C(=C1)CNC2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H14Cl2N2O2S/c19-13-7-5-11(6-8-13)17-15(9-16(23)24)25-18(22-17)21-10-12-3-1-2-4-14(12)20/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKey
PNGGDDBDLXYIMA-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.02258 186.7
[M+Na]+ 415.00452 196.2
[M-H]- 391.00802 194.2
[M+NH4]+ 410.04912 199.7
[M+K]+ 430.97846 188.0
[M+H-H2O]+ 375.01256 179.9
[M+HCOO]- 437.01350 195.1
[M+CH3COO]- 451.02915 196.7
[M+Na-2H]- 412.98997 185.1
[M]+ 392.01475 192.4
[M]- 392.01585 192.4
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.