CID 62743

3-nitroperylene

Structural Information

Molecular Formula
C20H11NO2
SMILES
C1=CC2=C3C(=C1)C4=C5C(=CC=C4)C(=CC=C5C3=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H11NO2/c22-21(23)18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H
InChIKey
QZJXXFWGAGHMGG-UHFFFAOYSA-N
Compound name
3-nitroperylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

19
Patents

297.07898 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08626 163.5
[M+Na]+ 320.06820 172.6
[M-H]- 296.07170 169.9
[M+NH4]+ 315.11280 181.8
[M+K]+ 336.04214 162.6
[M+H-H2O]+ 280.07624 158.5
[M+HCOO]- 342.07718 184.8
[M+CH3COO]- 356.09283 204.4
[M+Na-2H]- 318.05365 177.2
[M]+ 297.07843 166.9
[M]- 297.07953 166.9
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