CID 20392

2-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey
FNJSWIPFHMKRAT-UHFFFAOYSA-N
Compound name
2-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

83
References

6363
Patents

180.04225 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 134.0
[M+Na]+ 203.03147 141.9
[M-H]- 179.03497 136.8
[M+NH4]+ 198.07607 153.3
[M+K]+ 219.00541 141.0
[M+H-H2O]+ 163.03951 128.6
[M+HCOO]- 225.04045 156.4
[M+CH3COO]- 239.05610 177.3
[M+Na-2H]- 201.01692 138.7
[M]+ 180.04170 135.5
[M]- 180.04280 135.5
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