CID 720957

4-methyl-2-phenyl-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C11H9NO2S
SMILES
CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C11H9NO2S/c1-7-9(11(13)14)15-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey
CRSMRBYEBHOYRM-UHFFFAOYSA-N
Compound name
4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

251
Patents

219.0354 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe