CID 80570506

Bdbm178040

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CC1=CC=CC=C1CNC2=NC(=C(S2)C(=O)O)C
InChI
InChI=1S/C13H14N2O2S/c1-8-5-3-4-6-10(8)7-14-13-15-9(2)11(18-13)12(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
YEAXYKMHDSABGV-UHFFFAOYSA-N
Compound name
4-methyl-2-[(2-methylphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

262.0776 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 158.1
[M+Na]+ 285.06682 166.7
[M-H]- 261.07032 163.1
[M+NH4]+ 280.11142 175.2
[M+K]+ 301.04076 162.2
[M+H-H2O]+ 245.07486 151.2
[M+HCOO]- 307.07580 176.3
[M+CH3COO]- 321.09145 195.2
[M+Na-2H]- 283.05227 158.1
[M]+ 262.07705 160.6
[M]- 262.07815 160.6
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.