CID 394325

Nsc697694

Structural Information

Molecular Formula
C8H3N5O
SMILES
C(#N)C1=C(NC(=O)C1=C(C#N)C#N)N
InChI
InChI=1S/C8H3N5O/c9-1-4(2-10)6-5(3-11)7(12)13-8(6)14/h12H2,(H,13,14)
InChIKey
XZUAYNMTFLSFLP-UHFFFAOYSA-N
Compound name
2-(5-amino-4-cyano-2-oxo-1H-pyrrol-3-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.03375 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.04103 166.2
[M+Na]+ 208.02297 173.4
[M-H]- 184.02647 168.7
[M+NH4]+ 203.06757 173.4
[M+K]+ 223.99691 171.0
[M+H-H2O]+ 168.03101 152.6
[M+HCOO]- 230.03195 170.7
[M+CH3COO]- 244.04760 233.2
[M+Na-2H]- 206.00842 163.3
[M]+ 185.03320 156.5
[M]- 185.03430 156.5
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.