CID 243003

Methyl 2-formylbenzoate

Structural Information

Molecular Formula
C9H8O3
SMILES
COC(=O)C1=CC=CC=C1C=O
InChI
InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3
InChIKey
YRMODRRGEUGHTF-UHFFFAOYSA-N
Compound name
methyl 2-formylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1682
Patents

164.04735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 132.0
[M+Na]+ 187.03657 144.8
[M+NH4]+ 182.08117 139.9
[M+K]+ 203.01051 139.1
[M-H]- 163.04007 133.3
[M+Na-2H]- 185.02202 138.7
[M]+ 164.04680 134.1
[M]- 164.04790 134.1
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