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

454
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

literature stripe

Patent stripe

patents stripe