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]+ 359.061576 180.9
[M+Na]+ 381.043518 189.4
[M-H]- 357.047024 188.7
[M+NH4]+ 376.088123 194.5
[M+K]+ 397.017458 181.9
[M+H-H2O]+ 341.051560 173.3
[M+HCOO]- 403.052501 194.4
[M+CH3COO]- 417.068151 191.4
[M+Na-2H]- 379.028966 180.6
[M]+ 358.05375142 185.0
[M]- 358.05484858 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.