CID 21694

1-nitropyrene

Structural Information

Molecular Formula
C16H9NO2
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKey
ALRLPDGCPYIVHP-UHFFFAOYSA-N
Compound name
1-nitropyrene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

512
References

1063
Patents

247.06332 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07060 150.1
[M+Na]+ 270.05254 158.8
[M-H]- 246.05604 155.6
[M+NH4]+ 265.09714 169.9
[M+K]+ 286.02648 150.0
[M+H-H2O]+ 230.06058 146.9
[M+HCOO]- 292.06152 172.4
[M+CH3COO]- 306.07717 193.2
[M+Na-2H]- 268.03799 163.2
[M]+ 247.06277 152.2
[M]- 247.06387 152.2
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.