CID 62308714

1530877-11-2

Structural Information

Molecular Formula
C12H10FNO2S
SMILES
CC1=CC(=C(C=C1)C2=NC(=C(S2)C(=O)O)C)F
InChI
InChI=1S/C12H10FNO2S/c1-6-3-4-8(9(13)5-6)11-14-7(2)10(17-11)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKey
OERCXTGUQYFENE-UHFFFAOYSA-N
Compound name
2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.04163 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04891 151.3
[M+Na]+ 274.03085 162.2
[M-H]- 250.03435 155.7
[M+NH4]+ 269.07545 169.5
[M+K]+ 290.00479 157.7
[M+H-H2O]+ 234.03889 144.4
[M+HCOO]- 296.03983 167.8
[M+CH3COO]- 310.05548 191.1
[M+Na-2H]- 272.01630 150.0
[M]+ 251.04108 153.7
[M]- 251.04218 153.7
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

No patent data available for this compound.