CID 39869569

2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C12H10FNO2S
SMILES
CC1=C(SC(=N1)CC2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C12H10FNO2S/c1-7-11(12(15)16)17-10(14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKey
FGPZQXAGWWRIQC-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 151.8
[M+Na]+ 274.03085 161.9
[M-H]- 250.03435 155.8
[M+NH4]+ 269.07545 169.7
[M+K]+ 290.00479 157.4
[M+H-H2O]+ 234.03889 144.6
[M+HCOO]- 296.03983 168.4
[M+CH3COO]- 310.05548 189.9
[M+Na-2H]- 272.01630 151.1
[M]+ 251.04108 153.8
[M]- 251.04218 153.8
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