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 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

literature stripe

Patent stripe

patents stripe