CID 369205

Nsc640911

Structural Information

Molecular Formula
C18H18N4O
SMILES
CC(C)N(C(C)C)C(=O)C12C3C4C1(C5C4(C3C25C#N)C#N)C#N
InChI
InChI=1S/C18H18N4O/c1-8(2)22(9(3)4)14(23)18-10-11-15(5-19)12(10)17(18,7-21)13(15)16(11,18)6-20/h8-13H,1-4H3
InChIKey
KAKSBSXQVDCOTR-UHFFFAOYSA-N
Compound name
2,4,6-tricyano-N,N-di(propan-2-yl)cubane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.14807 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15535 165.8
[M+Na]+ 329.13729 166.2
[M-H]- 305.14079 168.5
[M+NH4]+ 324.18189 164.5
[M+K]+ 345.11123 169.5
[M+H-H2O]+ 289.14533 158.9
[M+HCOO]- 351.14627 165.2
[M+CH3COO]- 365.16192 261.0
[M+Na-2H]- 327.12274 162.3
[M]+ 306.14752 170.8
[M]- 306.14862 170.8
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.