CID 4654226

3,4-dibutoxybenzoic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

CCCCOC1=C(C=C(C=C1)C(=O)O)OCCCC

InChI

InChI=1S/C15H22O4/c1-3-5-9-18-13-8-7-12(15(16)17)11-14(13)19-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17)

InChIKey

NKULZYZHHWIWCP-UHFFFAOYSA-N

Compound name

3,4-dibutoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 266.1518 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.15908	162.7
[M+Na]+	289.14102	173.5
[M+NH4]+	284.18562	168.9
[M+K]+	305.11496	167.5
[M-H]-	265.14452	163.0
[M+Na-2H]-	287.12647	166.6
[M]+	266.15125	164.1
[M]-	266.15235	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe