CID 9543288

1-hydroxypyrene-7,8-oxide

Structural Information

Molecular Formula
C16H10O2
SMILES
C1=CC2=CC3C(O3)C4=C2C5=C1C=CC(=C5C=C4)O
InChI
InChI=1S/C16H10O2/c17-12-6-3-8-1-2-9-7-13-16(18-13)11-5-4-10(12)14(8)15(9)11/h1-7,13,16-17H
InChIKey
MCPCTMSTXTVYSJ-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-heptaen-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

234.06808 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.07536 147.0
[M+Na]+ 257.05730 160.1
[M-H]- 233.06080 153.7
[M+NH4]+ 252.10190 163.0
[M+K]+ 273.03124 155.2
[M+H-H2O]+ 217.06534 139.6
[M+HCOO]- 279.06628 164.4
[M+CH3COO]- 293.08193 160.2
[M+Na-2H]- 255.04275 159.2
[M]+ 234.06753 154.2
[M]- 234.06863 154.2
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.