CID 9543286

Pyrene-1,2-oxide

Structural Information

Molecular Formula
C16H10O
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5C4O5)C=C2
InChI
InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H
InChIKey
IRYBKFGKUNZRSI-UHFFFAOYSA-N
Compound name
3-oxapentacyclo[7.6.2.02,4.06,16.013,17]heptadeca-1(16),5,7,9(17),10,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

624
Patents

218.07317 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08045 143.8
[M+Na]+ 241.06239 156.5
[M-H]- 217.06589 151.4
[M+NH4]+ 236.10699 160.8
[M+K]+ 257.03633 152.0
[M+H-H2O]+ 201.07043 135.9
[M+HCOO]- 263.07137 162.6
[M+CH3COO]- 277.08702 157.4
[M+Na-2H]- 239.04784 156.8
[M]+ 218.07262 150.6
[M]- 218.07372 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.