CID 300711

3-methoxy-5-methylbenzoic acid

Structural Information

Molecular Formula
C9H10O3
SMILES
CC1=CC(=CC(=C1)OC)C(=O)O
InChI
InChI=1S/C9H10O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey
ALUKWQVSCATDLJ-UHFFFAOYSA-N
Compound name
3-methoxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

166.06299 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.070266 131.4
[M+Na]+ 189.052208 140.2
[M-H]- 165.055714 134.5
[M+NH4]+ 184.096813 151.7
[M+K]+ 205.026148 139.0
[M+H-H2O]+ 149.060250 126.3
[M+HCOO]- 211.061191 154.4
[M+CH3COO]- 225.076841 177.0
[M+Na-2H]- 187.037656 136.6
[M]+ 166.06244142 133.3
[M]- 166.06353858 133.3
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

patents stripe