CID 4961858

4-methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CC1=C(SC(=N1)NCCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H14N2O2S/c1-9-11(12(16)17)18-13(15-9)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKey
ZQAAQDNDAUTZRE-UHFFFAOYSA-N
Compound name
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

262.0776 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.084876 158.1
[M+Na]+ 285.066818 165.8
[M-H]- 261.070324 162.7
[M+NH4]+ 280.111423 174.9
[M+K]+ 301.040758 161.3
[M+H-H2O]+ 245.074860 150.9
[M+HCOO]- 307.075801 176.3
[M+CH3COO]- 321.091451 194.0
[M+Na-2H]- 283.052266 158.8
[M]+ 262.07705142 160.2
[M]- 262.07814858 160.2
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

patents stripe