CID 11461

3-methoxybenzoic acid

Structural Information

Molecular Formula
C8H8O3
SMILES
COC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
XHQZJYCNDZAGLW-UHFFFAOYSA-N
Compound name
3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

32
References

6369
Patents

152.04735 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 127.6
[M+Na]+ 175.036568 135.9
[M-H]- 151.040074 130.4
[M+NH4]+ 170.081173 148.1
[M+K]+ 191.010508 134.8
[M+H-H2O]+ 135.044610 122.4
[M+HCOO]- 197.045551 150.9
[M+CH3COO]- 211.061201 172.8
[M+Na-2H]- 173.022016 134.0
[M]+ 152.04680142 128.6
[M]- 152.04789858 128.6
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