CID 3022992

Einecs 300-496-1

Structural Information

Molecular Formula
C16H28N4
SMILES
CC1(CC(CC(C1)(C)CNCCC#N)NCCC#N)C
InChI
InChI=1S/C16H28N4/c1-15(2)10-14(20-9-5-7-18)11-16(3,12-15)13-19-8-4-6-17/h14,19-20H,4-5,8-13H2,1-3H3
InChIKey
HEUAYLFWKXGPEA-UHFFFAOYSA-N
Compound name
3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

276.23138 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.23866 168.4
[M+Na]+ 299.22060 176.2
[M-H]- 275.22410 171.8
[M+NH4]+ 294.26520 181.6
[M+K]+ 315.19454 170.8
[M+H-H2O]+ 259.22864 154.6
[M+HCOO]- 321.22958 179.1
[M+CH3COO]- 335.24523 230.9
[M+Na-2H]- 297.20605 169.8
[M]+ 276.23083 159.4
[M]- 276.23193 159.4
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

patents stripe