CID 510798

Benzenebutanoic acid, 2,6-bis(3-cyanopropoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C18H18N2O6
SMILES
C1=CC(=C(C(=C1)OCCCC#N)C(=O)CC(=O)C(=O)O)OCCCC#N
InChI
InChI=1S/C18H18N2O6/c19-8-1-3-10-25-15-6-5-7-16(26-11-4-2-9-20)17(15)13(21)12-14(22)18(23)24/h5-7H,1-4,10-12H2,(H,23,24)
InChIKey
NFTKIPFOKMJJOF-UHFFFAOYSA-N
Compound name
4-[2,6-bis(3-cyanopropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1165 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12378 183.0
[M+Na]+ 381.10572 190.2
[M-H]- 357.10922 184.8
[M+NH4]+ 376.15032 190.5
[M+K]+ 397.07966 187.6
[M+H-H2O]+ 341.11376 166.9
[M+HCOO]- 403.11470 192.7
[M+CH3COO]- 417.13035 234.5
[M+Na-2H]- 379.09117 180.4
[M]+ 358.11595 178.7
[M]- 358.11705 178.7
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.