CID 20221521

3-(fluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H7FO2
SMILES
C1=CC(=CC(=C1)C(=O)O)CF
InChI
InChI=1S/C8H7FO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
MZBVPNDZYNYTSW-UHFFFAOYSA-N
Compound name
3-(fluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

154.04301 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.050286 127.2
[M+Na]+ 177.032228 135.6
[M-H]- 153.035734 128.6
[M+NH4]+ 172.076833 147.6
[M+K]+ 193.006168 133.5
[M+H-H2O]+ 137.040270 121.2
[M+HCOO]- 199.041211 149.2
[M+CH3COO]- 213.056861 173.4
[M+Na-2H]- 175.017676 133.0
[M]+ 154.04246142 125.6
[M]- 154.04355858 125.6
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