CID 15623074

115311-25-6

Structural Information

Molecular Formula
C11H9NO2S
SMILES
CC1=CC=CC=C1C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C11H9NO2S/c1-7-4-2-3-5-8(7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
XXUMWTWIZGPWAY-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

219.0354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.042676 145.6
[M+Na]+ 242.024618 155.3
[M-H]- 218.028124 150.9
[M+NH4]+ 237.069223 164.7
[M+K]+ 257.998558 151.5
[M+H-H2O]+ 202.032660 139.4
[M+HCOO]- 264.033601 163.6
[M+CH3COO]- 278.049251 183.1
[M+Na-2H]- 240.010066 146.6
[M]+ 219.03485142 147.9
[M]- 219.03594858 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