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

literature stripe

Patent stripe

patents stripe