CID 71365885

5-methylorsellinate

Structural Information

Molecular Formula
C9H10O4
SMILES
CC1=C(C(=C(C=C1O)O)C(=O)O)C
InChI
InChI=1S/C9H10O4/c1-4-5(2)8(9(12)13)7(11)3-6(4)10/h3,10-11H,1-2H3,(H,12,13)
InChIKey
GIBRZOCMRFRCOQ-UHFFFAOYSA-N
Compound name
4,6-dihydroxy-2,3-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

182.0579 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 134.6
[M+Na]+ 205.047118 144.3
[M-H]- 181.050624 135.5
[M+NH4]+ 200.091723 153.3
[M+K]+ 221.021058 141.9
[M+H-H2O]+ 165.055160 130.2
[M+HCOO]- 227.056101 154.7
[M+CH3COO]- 241.071751 176.8
[M+Na-2H]- 203.032566 137.4
[M]+ 182.05735142 134.9
[M]- 182.05844858 134.9
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