CID 50578

Malononitrile, (5-nitrofurfurylidene)-

Structural Information

Molecular Formula
C8H3N3O3
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C=C(C#N)C#N
InChI
InChI=1S/C8H3N3O3/c9-4-6(5-10)3-7-1-2-8(14-7)11(12)13/h1-3H
InChIKey
JVBPKACNQGCPNB-UHFFFAOYSA-N
Compound name
2-[(5-nitrofuran-2-yl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

189.01744 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.02472 158.7
[M+Na]+ 212.00666 168.0
[M-H]- 188.01016 162.0
[M+NH4]+ 207.05126 170.8
[M+K]+ 227.98060 163.2
[M+H-H2O]+ 172.01470 145.8
[M+HCOO]- 234.01564 171.9
[M+CH3COO]- 248.03129 209.8
[M+Na-2H]- 209.99211 160.8
[M]+ 189.01689 150.0
[M]- 189.01799 150.0
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