CID 120091

28904-29-2

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
1
Annotation Hits

0
References

17
Patents

266.07904 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08632 158.0
[M+Na]+ 289.06826 167.0
[M+NH4]+ 284.11286 162.1
[M+K]+ 305.04220 164.5
[M-H]- 265.07176 155.8
[M+Na-2H]- 287.05371 159.9
[M]+ 266.07849 158.1
[M]- 266.07959 158.1
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