CID 17796

2826-30-4

Structural Information

Molecular Formula
C10H5N3O2
SMILES
C1=CC=C(C(=C1)C=C(C#N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C10H5N3O2/c11-6-8(7-12)5-9-3-1-2-4-10(9)13(14)15/h1-5H
InChIKey
QGESGQINLPXOJL-UHFFFAOYSA-N
Compound name
2-[(2-nitrophenyl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

199.03818 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04546 164.1
[M+Na]+ 222.02740 172.9
[M-H]- 198.03090 167.1
[M+NH4]+ 217.07200 175.7
[M+K]+ 238.00134 166.7
[M+H-H2O]+ 182.03544 151.6
[M+HCOO]- 244.03638 176.9
[M+CH3COO]- 258.05203 212.3
[M+Na-2H]- 220.01285 165.7
[M]+ 199.03763 154.2
[M]- 199.03873 154.2
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

patents stripe