CID 14814851

131236-69-6

Structural Information

Molecular Formula
C10H12O3
SMILES
CC1=C(C(=C(C=C1)O)C)C(=O)OC
InChI
InChI=1S/C10H12O3/c1-6-4-5-8(11)7(2)9(6)10(12)13-3/h4-5,11H,1-3H3
InChIKey
KYPGXFQOCRNTQT-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-2,6-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

180.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 135.3
[M+Na]+ 203.06786 144.8
[M-H]- 179.07136 138.7
[M+NH4]+ 198.11246 155.6
[M+K]+ 219.04180 143.4
[M+H-H2O]+ 163.07590 130.4
[M+HCOO]- 225.07684 158.0
[M+CH3COO]- 239.09249 180.6
[M+Na-2H]- 201.05331 139.4
[M]+ 180.07809 137.9
[M]- 180.07919 137.9
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