CID 82053547

2,5-dimethyl-4-propoxybenzoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CCCOC1=CC(=C(C=C1C)C(=O)O)C
InChI
InChI=1S/C12H16O3/c1-4-5-15-11-7-8(2)10(12(13)14)6-9(11)3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKey
BXJCHDGVVCEDAR-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 144.6
[M+Na]+ 231.099158 153.1
[M-H]- 207.102664 147.5
[M+NH4]+ 226.143763 163.6
[M+K]+ 247.073098 151.2
[M+H-H2O]+ 191.107200 139.2
[M+HCOO]- 253.108141 166.6
[M+CH3COO]- 267.123791 187.3
[M+Na-2H]- 229.084606 147.6
[M]+ 208.10939142 148.0
[M]- 208.11048858 148.0
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.