CID 601880

3-(methoxycarbonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

6
References

16139
Patents

180.04225 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.