CID 11803

1,5-dinitronaphthalene

Structural Information

Molecular Formula
C10H6N2O4
SMILES
C1=CC2=C(C=CC=C2[N+](=O)[O-])C(=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H
InChIKey
ZUTCJXFCHHDFJS-UHFFFAOYSA-N
Compound name
1,5-dinitronaphthalene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

1208
Patents

218.03276 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04004 143.0
[M+Na]+ 241.02198 149.7
[M-H]- 217.02548 147.8
[M+NH4]+ 236.06658 160.1
[M+K]+ 256.99592 139.5
[M+H-H2O]+ 201.03002 145.5
[M+HCOO]- 263.03096 168.2
[M+CH3COO]- 277.04661 178.3
[M+Na-2H]- 239.00743 153.9
[M]+ 218.03221 140.3
[M]- 218.03331 140.3
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