CID 87166864

Methyl 2-fluoro-6-formylbenzoate

Structural Information

Molecular Formula
C9H7FO3
SMILES
COC(=O)C1=C(C=CC=C1F)C=O
InChI
InChI=1S/C9H7FO3/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h2-5H,1H3
InChIKey
YBIQGBVFPVWBMG-UHFFFAOYSA-N
Compound name
methyl 2-fluoro-6-formylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

182.03792 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.045196 132.0
[M+Na]+ 205.027138 141.7
[M-H]- 181.030644 135.2
[M+NH4]+ 200.071743 152.4
[M+K]+ 221.001078 140.3
[M+H-H2O]+ 165.035180 125.8
[M+HCOO]- 227.036121 155.7
[M+CH3COO]- 241.051771 180.8
[M+Na-2H]- 203.012586 137.2
[M]+ 182.03737142 133.9
[M]- 182.03846858 133.9
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