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
3
Annotation Hits

6
References

16148
Patents

180.04225 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.049526 134.0
[M+Na]+ 203.031468 141.9
[M-H]- 179.034974 136.8
[M+NH4]+ 198.076073 153.3
[M+K]+ 219.005408 141.0
[M+H-H2O]+ 163.039510 128.6
[M+HCOO]- 225.040451 156.4
[M+CH3COO]- 239.056101 177.3
[M+Na-2H]- 201.016916 138.7
[M]+ 180.04170142 135.5
[M]- 180.04279858 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