CID 43090453

2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC1=CC(=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C
InChI
InChI=1S/C13H13NO2S/c1-7-4-5-10(8(2)6-7)12-14-9(3)11(17-12)13(15)16/h4-6H,1-3H3,(H,15,16)
InChIKey
WMVYCAYYYKFWEU-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

247.0667 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 153.5
[M+Na]+ 270.05592 164.0
[M-H]- 246.05942 159.1
[M+NH4]+ 265.10052 172.0
[M+K]+ 286.02986 159.7
[M+H-H2O]+ 230.06396 147.4
[M+HCOO]- 292.06490 170.7
[M+CH3COO]- 306.08055 191.4
[M+Na-2H]- 268.04137 152.2
[M]+ 247.06615 157.3
[M]- 247.06725 157.3
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