CID 789242

Pyrene-1,3,6,8(2h,7h)-tetrone

Structural Information

Molecular Formula
C16H8O4
SMILES
C1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)CC4=O)C1=O
InChI
InChI=1S/C16H8O4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-4H,5-6H2
InChIKey
XRVXSWZJTJOYCE-UHFFFAOYSA-N
Compound name
pyrene-1,3,6,8-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

43
Patents

264.04227 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04955 152.2
[M+Na]+ 287.03149 162.2
[M-H]- 263.03499 157.5
[M+NH4]+ 282.07609 172.5
[M+K]+ 303.00543 157.8
[M+H-H2O]+ 247.03953 145.2
[M+HCOO]- 309.04047 169.2
[M+CH3COO]- 323.05612 164.9
[M+Na-2H]- 285.01694 159.0
[M]+ 264.04172 153.8
[M]- 264.04282 153.8
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