CID 19261749

5-acetamido-2-fluorobenzoic acid

Structural Information

Molecular Formula
C9H8FNO3
SMILES
CC(=O)NC1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C9H8FNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
HGFZDZZEWWPKIB-UHFFFAOYSA-N
Compound name
5-acetamido-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.04883 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe