CID 122129641

4-acetyl-3-fluorobenzoic acid

Structural Information

Molecular Formula
C9H7FO3
SMILES
CC(=O)C1=C(C=C(C=C1)C(=O)O)F
InChI
InChI=1S/C9H7FO3/c1-5(11)7-3-2-6(9(12)13)4-8(7)10/h2-4H,1H3,(H,12,13)
InChIKey
BPEHVKSKTXMKNX-UHFFFAOYSA-N
Compound name
4-acetyl-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

182.03792 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.045196 132.6
[M+Na]+ 205.027138 141.5
[M-H]- 181.030644 134.3
[M+NH4]+ 200.071743 152.0
[M+K]+ 221.001078 139.6
[M+H-H2O]+ 165.035180 126.6
[M+HCOO]- 227.036121 153.7
[M+CH3COO]- 241.051771 179.8
[M+Na-2H]- 203.012586 136.0
[M]+ 182.03737142 131.9
[M]- 182.03846858 131.9
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