CID 16820

1,8-pyrenedione

Structural Information

Molecular Formula
C16H8O2
SMILES
C1=CC2=C3C(=CC=C4C3=C1C=CC4=O)C(=O)C=C2
InChI
InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H
InChIKey
XETOQIJGUBNXLQ-UHFFFAOYSA-N
Compound name
pyrene-1,8-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

143
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 147.1
[M+Na]+ 255.041648 157.2
[M-H]- 231.045154 152.6
[M+NH4]+ 250.086253 168.6
[M+K]+ 271.015588 152.1
[M+H-H2O]+ 215.049690 139.9
[M+HCOO]- 277.050631 166.4
[M+CH3COO]- 291.066281 160.4
[M+Na-2H]- 253.027096 156.8
[M]+ 232.05188142 149.2
[M]- 232.05297858 149.2
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