CID 120091

Einecs 249-301-0

Structural Information

Molecular Formula
C13H14O6
SMILES
CCCCOC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C13H14O6/c1-2-3-6-19-13(18)9-5-4-8(11(14)15)7-10(9)12(16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKey
GCDUOFOLOZOBSV-UHFFFAOYSA-N
Compound name
4-butoxycarbonylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

266.07904 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.086316 156.2
[M+Na]+ 289.068258 162.5
[M-H]- 265.071764 157.2
[M+NH4]+ 284.112863 171.1
[M+K]+ 305.042198 161.1
[M+H-H2O]+ 249.076300 150.1
[M+HCOO]- 311.077241 175.3
[M+CH3COO]- 325.092891 192.7
[M+Na-2H]- 287.053706 156.5
[M]+ 266.07849142 159.2
[M]- 266.07958858 159.2
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