CID 39185

1,8-dinitropyrene

Structural Information

Molecular Formula
C16H8N2O4
SMILES
C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]
InChI
InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H
InChIKey
BLYXNIHKOMELAP-UHFFFAOYSA-N
Compound name
1,8-dinitropyrene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

115
References

216
Patents

292.0484 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05568 160.8
[M+Na]+ 315.03762 167.2
[M-H]- 291.04112 165.8
[M+NH4]+ 310.08222 176.8
[M+K]+ 331.01156 155.5
[M+H-H2O]+ 275.04566 161.2
[M+HCOO]- 337.04660 182.7
[M+CH3COO]- 351.06225 196.9
[M+Na-2H]- 313.02307 174.0
[M]+ 292.04785 161.6
[M]- 292.04895 161.6
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