CID 592556

3,8-dinitro-1,2-dihydroacenaphthylene

Structural Information

Molecular Formula
C12H8N2O4
SMILES
C1CC2=C(C=CC3=C2C1=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4/c15-13(16)10-5-1-7-2-6-11(14(17)18)9-4-3-8(10)12(7)9/h1-2,5-6H,3-4H2
InChIKey
YGJBWUMCFHVIDR-UHFFFAOYSA-N
Compound name
3,8-dinitro-1,2-dihydroacenaphthylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.0484 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.055676 151.4
[M+Na]+ 267.037618 157.6
[M-H]- 243.041124 156.3
[M+NH4]+ 262.082223 170.3
[M+K]+ 283.011558 146.9
[M+H-H2O]+ 227.045660 154.3
[M+HCOO]- 289.046601 174.9
[M+CH3COO]- 303.062251 184.6
[M+Na-2H]- 265.023066 161.3
[M]+ 244.04785142 149.4
[M]- 244.04894858 149.4
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

No patent data available for this compound.