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]+ 252.048906 151.8
[M+Na]+ 274.030848 161.9
[M-H]- 250.034354 155.8
[M+NH4]+ 269.075453 169.7
[M+K]+ 290.004788 157.4
[M+H-H2O]+ 234.038890 144.6
[M+HCOO]- 296.039831 168.4
[M+CH3COO]- 310.055481 189.9
[M+Na-2H]- 272.016296 151.1
[M]+ 251.04108142 153.8
[M]- 251.04217858 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