CID 54594926

3-(5-methyl-1,3-thiazol-2-yl)benzoic acid

Structural Information

Molecular Formula
C11H9NO2S
SMILES
CC1=CN=C(S1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C11H9NO2S/c1-7-6-12-10(15-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
ZVMVNRWWXZEPMS-UHFFFAOYSA-N
Compound name
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

219.0354 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.04268 145.6
[M+Na]+ 242.02462 155.3
[M-H]- 218.02812 150.9
[M+NH4]+ 237.06922 164.7
[M+K]+ 257.99856 151.5
[M+H-H2O]+ 202.03266 139.4
[M+HCOO]- 264.03360 163.6
[M+CH3COO]- 278.04925 183.1
[M+Na-2H]- 240.01007 146.6
[M]+ 219.03485 147.9
[M]- 219.03595 147.9
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