CID 44630249

2,3-dicyano-6-nitronaphthalene

Structural Information

Molecular Formula
C12H5N3O2
SMILES
C1=CC(=CC2=CC(=C(C=C21)C#N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C12H5N3O2/c13-6-10-3-8-1-2-12(15(16)17)5-9(8)4-11(10)7-14/h1-5H
InChIKey
JJSGXASWKOLCMQ-UHFFFAOYSA-N
Compound name
6-nitronaphthalene-2,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

223.03818 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04546 168.7
[M+Na]+ 246.02740 179.4
[M-H]- 222.03090 172.2
[M+NH4]+ 241.07200 180.6
[M+K]+ 262.00134 170.7
[M+H-H2O]+ 206.03544 156.4
[M+HCOO]- 268.03638 181.4
[M+CH3COO]- 282.05203 216.6
[M+Na-2H]- 244.01285 171.6
[M]+ 223.03763 159.8
[M]- 223.03873 159.8
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