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

40
Patents

238.12051 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.2
[M+Na]+ 261.10973 160.2
[M-H]- 237.11323 155.4
[M+NH4]+ 256.15433 170.5
[M+K]+ 277.08367 158.5
[M+H-H2O]+ 221.11777 147.0
[M+HCOO]- 283.11871 175.0
[M+CH3COO]- 297.13436 191.2
[M+Na-2H]- 259.09518 156.2
[M]+ 238.11996 158.0
[M]- 238.12106 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