CID 43090452

54001-15-9

Structural Information

Molecular Formula
C12H11NO2S
SMILES
CC1=CC=CC=C1C2=NC(=C(S2)C(=O)O)C
InChI
InChI=1S/C12H11NO2S/c1-7-5-3-4-6-9(7)11-13-8(2)10(16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey
OFTVPKQWPZKNMB-UHFFFAOYSA-N
Compound name
4-methyl-2-(2-methylphenyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

233.05106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.058336 149.6
[M+Na]+ 256.040278 159.7
[M-H]- 232.043784 155.1
[M+NH4]+ 251.084883 168.4
[M+K]+ 272.014218 155.6
[M+H-H2O]+ 216.048320 143.5
[M+HCOO]- 278.049261 167.2
[M+CH3COO]- 292.064911 187.2
[M+Na-2H]- 254.025726 149.5
[M]+ 233.05051142 152.6
[M]- 233.05160858 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe