CID 43152247

1094423-44-5

Structural Information

Molecular Formula
C12H10FNO2S
SMILES
C1=CC(=CC=C1CC2=NC(=CS2)CC(=O)O)F
InChI
InChI=1S/C12H10FNO2S/c13-9-3-1-8(2-4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
SWVRUVKWCNRFEZ-UHFFFAOYSA-N
Compound name
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.04163 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.048906 152.2
[M+Na]+ 274.030848 161.4
[M-H]- 250.034354 155.8
[M+NH4]+ 269.075453 169.8
[M+K]+ 290.004788 156.9
[M+H-H2O]+ 234.038890 144.7
[M+HCOO]- 296.039831 168.8
[M+CH3COO]- 310.055481 188.7
[M+Na-2H]- 272.016296 152.1
[M]+ 251.04108142 153.7
[M]- 251.04217858 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.