CID 97688

Acenaphthene, 3,6-dinitro-

Structural Information

Molecular Formula
C12H8N2O4
SMILES
C1CC2=C(C=CC3=C(C=CC1=C23)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4/c15-13(16)10-5-2-7-1-3-8-11(14(17)18)6-4-9(10)12(7)8/h2,4-6H,1,3H2
InChIKey
WFTCCZBXYNRNNA-UHFFFAOYSA-N
Compound name
3,6-dinitro-1,2-dihydroacenaphthylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

244.0484 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05568 151.4
[M+Na]+ 267.03762 157.6
[M-H]- 243.04112 156.3
[M+NH4]+ 262.08222 170.3
[M+K]+ 283.01156 146.9
[M+H-H2O]+ 227.04566 154.3
[M+HCOO]- 289.04660 174.9
[M+CH3COO]- 303.06225 184.6
[M+Na-2H]- 265.02307 161.3
[M]+ 244.04785 149.4
[M]- 244.04895 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

literature stripe

Patent stripe

patents stripe