CID 53229

1,3,6-trinitropyrene

Structural Information

Molecular Formula
C16H7N3O6
SMILES
C1=CC2=C3C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]
InChI
InChI=1S/C16H7N3O6/c20-17(21)12-6-2-8-1-3-10-13(18(22)23)7-14(19(24)25)11-5-4-9(12)15(8)16(10)11/h1-7H
InChIKey
BXOXVTWMJCUYLW-UHFFFAOYSA-N
Compound name
1,3,6-trinitropyrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

157
Patents

337.03348 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04076 172.4
[M+Na]+ 360.02270 176.2
[M-H]- 336.02620 176.7
[M+NH4]+ 355.06730 184.3
[M+K]+ 375.99664 161.8
[M+H-H2O]+ 320.03074 175.8
[M+HCOO]- 382.03168 192.9
[M+CH3COO]- 396.04733 201.2
[M+Na-2H]- 358.00815 185.7
[M]+ 337.03293 171.3
[M]- 337.03403 171.3
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