CID 108016

Pyrene-4,5-oxide

Structural Information

Molecular Formula
C16H10O
SMILES
C1=CC2=C3C(=C1)C4C(O4)C5=CC=CC(=C53)C=C2
InChI
InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H
InChIKey
RJCXKHSGIOKCID-UHFFFAOYSA-N
Compound name
3-oxapentacyclo[7.6.2.02,4.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

218.07317 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08045 145.7
[M+Na]+ 241.06239 165.8
[M+NH4]+ 236.10699 159.0
[M+K]+ 257.03633 157.0
[M-H]- 217.06589 159.1
[M+Na-2H]- 239.04784 155.3
[M]+ 218.07262 154.1
[M]- 218.07372 154.1
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