CID 11769

5-nitroacenaphthene

Structural Information

Molecular Formula
C12H9NO2
SMILES
C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
InChIKey
CUARLQDWYSRQDF-UHFFFAOYSA-N
Compound name
5-nitro-1,2-dihydroacenaphthylene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

2287
Patents

199.06332 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07060 139.7
[M+Na]+ 222.05254 147.5
[M-H]- 198.05604 144.8
[M+NH4]+ 217.09714 162.2
[M+K]+ 238.02648 140.2
[M+H-H2O]+ 182.06058 138.6
[M+HCOO]- 244.06152 163.4
[M+CH3COO]- 258.07717 180.7
[M+Na-2H]- 220.03799 149.0
[M]+ 199.06277 139.0
[M]- 199.06387 139.0
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