CID 510786

Benzenebutanoic acid, 3-(3-cyanopropoxy)-5-hydroxy-a,g-dioxo-

Structural Information

Molecular Formula
C14H13NO6
SMILES
C1=C(C=C(C=C1O)OCCCC#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H13NO6/c15-3-1-2-4-21-11-6-9(5-10(16)7-11)12(17)8-13(18)14(19)20/h5-7,16H,1-2,4,8H2,(H,19,20)
InChIKey
KDODLTRIBWUPTD-UHFFFAOYSA-N
Compound name
4-[3-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.07428 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08156 165.0
[M+Na]+ 314.06350 172.7
[M-H]- 290.06700 165.6
[M+NH4]+ 309.10810 177.2
[M+K]+ 330.03744 170.4
[M+H-H2O]+ 274.07154 152.1
[M+HCOO]- 336.07248 180.6
[M+CH3COO]- 350.08813 208.2
[M+Na-2H]- 312.04895 164.6
[M]+ 291.07373 162.7
[M]- 291.07483 162.7
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

No patent data available for this compound.