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

46
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 156.2
[M+Na]+ 289.06826 162.5
[M-H]- 265.07176 157.2
[M+NH4]+ 284.11286 171.1
[M+K]+ 305.04220 161.1
[M+H-H2O]+ 249.07630 150.1
[M+HCOO]- 311.07724 175.3
[M+CH3COO]- 325.09289 192.7
[M+Na-2H]- 287.05371 156.5
[M]+ 266.07849 159.2
[M]- 266.07959 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