CID 77282

1,1,3,3-propanetetracarbonitrile

Structural Information

Molecular Formula
C7H4N4
SMILES
C(C(C#N)C#N)C(C#N)C#N
InChI
InChI=1S/C7H4N4/c8-2-6(3-9)1-7(4-10)5-11/h6-7H,1H2
InChIKey
QHNAZGXMVZNHLI-UHFFFAOYSA-N
Compound name
propane-1,1,3,3-tetracarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

96
Patents

144.0436 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.05088 159.0
[M+Na]+ 167.03282 163.5
[M-H]- 143.03632 162.8
[M+NH4]+ 162.07742 163.3
[M+K]+ 183.00676 162.6
[M+H-H2O]+ 127.04086 151.0
[M+HCOO]- 189.04180 160.6
[M+CH3COO]- 203.05745 244.9
[M+Na-2H]- 165.01827 156.7
[M]+ 144.04305 153.8
[M]- 144.04415 153.8
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