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 159.3
[M+Na]+ 285.06682 170.6
[M+NH4]+ 280.11142 166.8
[M+K]+ 301.04076 164.6
[M-H]- 261.07032 162.2
[M+Na-2H]- 283.05227 165.1
[M]+ 262.07705 162.0
[M]- 262.07815 162.0
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.