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

28
Patents

266.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.159076 162.5
[M+Na]+ 289.141018 168.6
[M-H]- 265.144524 164.3
[M+NH4]+ 284.185623 178.6
[M+K]+ 305.114958 166.4
[M+H-H2O]+ 249.149060 155.8
[M+HCOO]- 311.150001 183.7
[M+CH3COO]- 325.165651 197.2
[M+Na-2H]- 287.126466 164.4
[M]+ 266.15125142 168.0
[M]- 266.15234858 168.0
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