CID 273170

2-methoxy-6-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

305
Patents

166.06299 Da
Monoisotopic Mass

1.7
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

literature stripe

Patent stripe

patents stripe