CID 130066873

1427081-81-9

Structural Information

Molecular Formula
C9H8FNO3
SMILES
CNC(=O)C1=C(C=C(C=C1)C(=O)O)F
InChI
InChI=1S/C9H8FNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
MPTGYTLHMFRIEC-UHFFFAOYSA-N
Compound name
3-fluoro-4-(methylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.04883 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05611 137.8
[M+Na]+ 220.03805 145.8
[M-H]- 196.04155 139.4
[M+NH4]+ 215.08265 156.2
[M+K]+ 236.01199 143.9
[M+H-H2O]+ 180.04609 131.3
[M+HCOO]- 242.04703 159.9
[M+CH3COO]- 256.06268 184.1
[M+Na-2H]- 218.02350 141.3
[M]+ 197.04828 136.2
[M]- 197.04938 136.2
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.