CID 79989

5883-05-6

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

10
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 204.6
[M+Na]+ 333.16857 206.3
[M+NH4]+ 328.21317 203.2
[M+K]+ 349.14251 199.8
[M-H]- 309.17207 198.9
[M+Na-2H]- 331.15402 200.9
[M]+ 310.17880 202.6
[M]- 310.17990 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe