CID 67878

Methyl 4-fluorobenzoate

Structural Information

Molecular Formula
C8H7FO2
SMILES
COC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey
MSEBQGULDWDIRW-UHFFFAOYSA-N
Compound name
methyl 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1463
Patents

154.04301 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.050286 126.5
[M+Na]+ 177.032228 135.5
[M-H]- 153.035734 129.5
[M+NH4]+ 172.076833 147.8
[M+K]+ 193.006168 134.4
[M+H-H2O]+ 137.040270 120.4
[M+HCOO]- 199.041211 150.2
[M+CH3COO]- 213.056861 175.4
[M+Na-2H]- 175.017676 132.9
[M]+ 154.04246142 126.9
[M]- 154.04355858 126.9
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