CID 53419692

Methyl 4-fluoro-3-formylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

182.03792 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04520 136.4
[M+Na]+ 205.02714 148.4
[M+NH4]+ 200.07174 143.4
[M+K]+ 221.00108 143.0
[M-H]- 181.03064 136.1
[M+Na-2H]- 203.01259 141.9
[M]+ 182.03737 137.8
[M]- 182.03847 137.8
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