CID 2243085

4-butoxy-3-ethoxybenzoic acid

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCCOC1=C(C=C(C=C1)C(=O)O)OCC
InChI
InChI=1S/C13H18O4/c1-3-5-8-17-11-7-6-10(13(14)15)9-12(11)16-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKey
HEEGBVYBSCWQJP-UHFFFAOYSA-N
Compound name
4-butoxy-3-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

238.12051 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 153.2
[M+Na]+ 261.109728 160.2
[M-H]- 237.113234 155.4
[M+NH4]+ 256.154333 170.5
[M+K]+ 277.083668 158.5
[M+H-H2O]+ 221.117770 147.0
[M+HCOO]- 283.118711 175.0
[M+CH3COO]- 297.134361 191.2
[M+Na-2H]- 259.095176 156.2
[M]+ 238.11996142 158.0
[M]- 238.12105858 158.0
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

patents stripe