CID 13981368

4-(fluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H7FO2
SMILES
C1=CC(=CC=C1CF)C(=O)O
InChI
InChI=1S/C8H7FO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
QADXJCSDQCVCIS-UHFFFAOYSA-N
Compound name
4-(fluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

114
Patents

154.04301 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.05029 127.2
[M+Na]+ 177.03223 135.6
[M-H]- 153.03573 128.6
[M+NH4]+ 172.07683 147.6
[M+K]+ 193.00617 133.5
[M+H-H2O]+ 137.04027 121.2
[M+HCOO]- 199.04121 149.2
[M+CH3COO]- 213.05686 173.4
[M+Na-2H]- 175.01768 133.0
[M]+ 154.04246 125.6
[M]- 154.04356 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

literature stripe

Patent stripe

patents stripe