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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 162.5
[M+Na]+ 289.14102 168.6
[M-H]- 265.14452 164.3
[M+NH4]+ 284.18562 178.6
[M+K]+ 305.11496 166.4
[M+H-H2O]+ 249.14906 155.8
[M+HCOO]- 311.15000 183.7
[M+CH3COO]- 325.16565 197.2
[M+Na-2H]- 287.12647 164.4
[M]+ 266.15125 168.0
[M]- 266.15235 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