CID 1550266

Nsc659166

Structural Information

Molecular Formula
C12H7N3O2
SMILES
C1=CC=C(C(=C1)/C=C/C=C(C#N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O2/c13-8-10(9-14)4-3-6-11-5-1-2-7-12(11)15(16)17/h1-7H/b6-3+
InChIKey
KWNBVBVINZVSFN-ZZXKWVIFSA-N
Compound name
2-[(E)-3-(2-nitrophenyl)prop-2-enylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.05383 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06111 171.2
[M+Na]+ 248.04305 179.7
[M-H]- 224.04655 174.0
[M+NH4]+ 243.08765 182.1
[M+K]+ 264.01699 172.7
[M+H-H2O]+ 208.05109 158.4
[M+HCOO]- 270.05203 183.7
[M+CH3COO]- 284.06768 215.1
[M+Na-2H]- 246.02850 172.0
[M]+ 225.05328 161.2
[M]- 225.05438 161.2
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

No patent data available for this compound.