CID 160814

6217-22-7

Structural Information

Molecular Formula
C16H8O2
SMILES
C1=CC2=C3C(=C1)C(=O)C(=O)C4=CC=CC(=C43)C=C2
InChI
InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H
InChIKey
JKCATVQPENLMQJ-UHFFFAOYSA-N
Compound name
pyrene-4,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

120
Patents

232.05243 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.059706 146.4
[M+Na]+ 255.041648 158.6
[M-H]- 231.045154 152.7
[M+NH4]+ 250.086253 168.2
[M+K]+ 271.015588 153.2
[M+H-H2O]+ 215.049690 139.1
[M+HCOO]- 277.050631 168.6
[M+CH3COO]- 291.066281 160.7
[M+Na-2H]- 253.027096 158.0
[M]+ 232.05188142 151.4
[M]- 232.05297858 151.4
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