CID 79989

1,1,3,3-cyclohexanetetrapropionitrile, 2-oxo-

Structural Information

Molecular Formula
C18H22N4O
SMILES
C1CC(C(=O)C(C1)(CCC#N)CCC#N)(CCC#N)CCC#N
InChI
InChI=1S/C18H22N4O/c19-12-2-8-17(9-3-13-20)6-1-7-18(16(17)23,10-4-14-21)11-5-15-22/h1-11H2
InChIKey
CVIHOXZFBYQKBG-UHFFFAOYSA-N
Compound name
3-[1,3,3-tris(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

310.17935 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18663 166.0
[M+Na]+ 333.16857 171.4
[M-H]- 309.17207 170.3
[M+NH4]+ 328.21317 170.2
[M+K]+ 349.14251 167.5
[M+H-H2O]+ 293.17661 158.5
[M+HCOO]- 355.17755 167.2
[M+CH3COO]- 369.19320 249.8
[M+Na-2H]- 331.15402 163.6
[M]+ 310.17880 161.2
[M]- 310.17990 161.2
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

No patent data available for this compound.