CID 62134

4-nitropyrene

Structural Information

Molecular Formula
C16H9NO2
SMILES
C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChIKey
UISKIUIWPSPSAV-UHFFFAOYSA-N
Compound name
4-nitropyrene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

40
Patents

247.06332 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07060 148.4
[M+Na]+ 270.05254 167.4
[M+NH4]+ 265.09714 160.2
[M+K]+ 286.02648 159.9
[M-H]- 246.05604 154.9
[M+Na-2H]- 268.03799 157.0
[M]+ 247.06277 153.4
[M]- 247.06387 153.4
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