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]+ 248.070596 150.1
[M+Na]+ 270.052538 158.8
[M-H]- 246.056044 155.6
[M+NH4]+ 265.097143 169.9
[M+K]+ 286.026478 150.0
[M+H-H2O]+ 230.060580 146.9
[M+HCOO]- 292.061521 172.4
[M+CH3COO]- 306.077171 193.2
[M+Na-2H]- 268.037986 163.2
[M]+ 247.06277142 152.2
[M]- 247.06386858 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

literature stripe

Patent stripe

patents stripe