CID 88944

21553-46-8

Structural Information

Molecular Formula
C10H12O3
SMILES
CC1=CC(=CC(=C1OC)C)C(=O)O
InChI
InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChIKey
WXVQURJGDUNJCS-UHFFFAOYSA-N
Compound name
4-methoxy-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
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 135.1
[M+Na]+ 203.06786 144.5
[M-H]- 179.07136 138.4
[M+NH4]+ 198.11246 155.3
[M+K]+ 219.04180 143.0
[M+H-H2O]+ 163.07590 130.1
[M+HCOO]- 225.07684 157.8
[M+CH3COO]- 239.09249 181.3
[M+Na-2H]- 201.05331 139.2
[M]+ 180.07809 137.8
[M]- 180.07919 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

literature stripe

Patent stripe

patents stripe