CID 23617292

Schembl6219678

Structural Information

Molecular Formula
C6H4N4
SMILES
C(=C(C#N)C#N)C(C#N)N
InChI
InChI=1S/C6H4N4/c7-2-5(3-8)1-6(10)4-9/h1,6H,10H2
InChIKey
QKEYVWGZYXEOBT-UHFFFAOYSA-N
Compound name
3-aminoprop-1-ene-1,1,3-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

132.0436 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.050876 160.2
[M+Na]+ 155.032818 166.7
[M-H]- 131.036324 163.4
[M+NH4]+ 150.077423 168.4
[M+K]+ 171.006758 165.9
[M+H-H2O]+ 115.040860 147.6
[M+HCOO]- 177.041801 165.6
[M+CH3COO]- 191.057451 231.1
[M+Na-2H]- 153.018266 158.6
[M]+ 132.04305142 151.3
[M]- 132.04414858 151.3
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