CID 53417559

3-methoxy-2,5-dimethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 135.1
[M+Na]+ 203.067858 144.5
[M-H]- 179.071364 138.4
[M+NH4]+ 198.112463 155.3
[M+K]+ 219.041798 143.0
[M+H-H2O]+ 163.075900 130.1
[M+HCOO]- 225.076841 157.8
[M+CH3COO]- 239.092491 181.3
[M+Na-2H]- 201.053306 139.2
[M]+ 180.07809142 137.8
[M]- 180.07918858 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.