CID 118521

Methyl 2,4-dihydroxy-3-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

185
Patents

182.0579 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 134.7
[M+Na]+ 205.04712 143.9
[M-H]- 181.05062 136.7
[M+NH4]+ 200.09172 153.9
[M+K]+ 221.02106 142.4
[M+H-H2O]+ 165.05516 129.8
[M+HCOO]- 227.05610 156.3
[M+CH3COO]- 241.07175 177.2
[M+Na-2H]- 203.03257 138.7
[M]+ 182.05735 136.4
[M]- 182.05845 136.4
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