CID 3021948

3-ethyl-2-methyl-4-propoxybenzoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCOC1=C(C(=C(C=C1)C(=O)O)C)CC
InChI
InChI=1S/C13H18O3/c1-4-8-16-12-7-6-11(13(14)15)9(3)10(12)5-2/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKey
ABBXDXILOYVREI-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-4-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

222.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 149.3
[M+Na]+ 245.114818 157.4
[M-H]- 221.118324 152.0
[M+NH4]+ 240.159423 167.7
[M+K]+ 261.088758 155.2
[M+H-H2O]+ 205.122860 143.7
[M+HCOO]- 267.123801 171.0
[M+CH3COO]- 281.139451 190.3
[M+Na-2H]- 243.100266 151.7
[M]+ 222.12505142 153.1
[M]- 222.12614858 153.1
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

patents stripe