CID 3054243

Thiazole-5-acetic acid, 2-benzylamino-4-(p-chlorophenyl)-

Structural Information

Molecular Formula
C18H15ClN2O2S
SMILES
C1=CC=C(C=C1)CNC2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15ClN2O2S/c19-14-8-6-13(7-9-14)17-15(10-16(22)23)24-18(21-17)20-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)(H,22,23)
InChIKey
IIXZWILRBFHZPU-UHFFFAOYSA-N
Compound name
2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.0543 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06158 180.9
[M+Na]+ 381.04352 189.4
[M-H]- 357.04702 188.7
[M+NH4]+ 376.08812 194.5
[M+K]+ 397.01746 181.9
[M+H-H2O]+ 341.05156 173.3
[M+HCOO]- 403.05250 194.4
[M+CH3COO]- 417.06815 191.4
[M+Na-2H]- 379.02897 180.6
[M]+ 358.05375 185.0
[M]- 358.05485 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.