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]+ 209.11722 144.6
[M+Na]+ 231.09916 153.1
[M-H]- 207.10266 147.5
[M+NH4]+ 226.14376 163.6
[M+K]+ 247.07310 151.2
[M+H-H2O]+ 191.10720 139.2
[M+HCOO]- 253.10814 166.6
[M+CH3COO]- 267.12379 187.3
[M+Na-2H]- 229.08461 147.6
[M]+ 208.10939 148.0
[M]- 208.11049 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.