CID 2818779

51802-64-3

Structural Information

Molecular Formula
C16H20N4
SMILES
C1CCC2(CC1)C3CCCCC3=NC(=C(N2)C#N)C#N
InChI
InChI=1S/C16H20N4/c17-10-14-15(11-18)20-16(8-4-1-5-9-16)12-6-2-3-7-13(12)19-14/h12,20H,1-9H2
InChIKey
XEPVMYSQKGDWAD-UHFFFAOYSA-N
Compound name
spiro[4,5a,6,7,8,9-hexahydro-1,4-benzodiazepine-5,1'-cyclohexane]-2,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

268.1688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.176076 164.9
[M+Na]+ 291.158018 172.8
[M-H]- 267.161524 166.5
[M+NH4]+ 286.202623 174.7
[M+K]+ 307.131958 165.6
[M+H-H2O]+ 251.166060 148.7
[M+HCOO]- 313.167001 169.3
[M+CH3COO]- 327.182651 169.5
[M+Na-2H]- 289.143466 166.1
[M]+ 268.16825142 149.7
[M]- 268.16934858 149.7
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

No patent data available for this compound.