CID 2231549

(2-methyl-4-p-tolyl-thiazol-5-yl)-acetic acid

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)C)CC(=O)O
InChI
InChI=1S/C13H13NO2S/c1-8-3-5-10(6-4-8)13-11(7-12(15)16)17-9(2)14-13/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
GZMQGCVFOABLQQ-UHFFFAOYSA-N
Compound name
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

247.0667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 154.1
[M+Na]+ 270.05592 163.8
[M-H]- 246.05942 159.4
[M+NH4]+ 265.10052 172.3
[M+K]+ 286.02986 159.4
[M+H-H2O]+ 230.06396 147.8
[M+HCOO]- 292.06490 171.4
[M+CH3COO]- 306.08055 190.2
[M+Na-2H]- 268.04137 153.5
[M]+ 247.06615 157.5
[M]- 247.06725 157.5
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.