CID 80737

2-hydroxy-4,6-dimethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

241
Patents

166.06299 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.070266 131.4
[M+Na]+ 189.052208 140.8
[M-H]- 165.055714 133.5
[M+NH4]+ 184.096813 151.4
[M+K]+ 205.026148 138.7
[M+H-H2O]+ 149.060250 126.9
[M+HCOO]- 211.061191 152.9
[M+CH3COO]- 225.076841 175.7
[M+Na-2H]- 187.037656 135.5
[M]+ 166.06244142 131.8
[M]- 166.06353858 131.8
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