CID 9543084

1-methoxypyrene-6,7-oxide

Structural Information

Molecular Formula
C17H12O2
SMILES
COC1=C2C=CC3=CC4C(O4)C5=C3C2=C(C=C5)C=C1
InChI
InChI=1S/C17H12O2/c1-18-13-7-4-9-2-6-12-16-10(8-14-17(12)19-14)3-5-11(13)15(9)16/h2-8,14,17H,1H3
InChIKey
NKUNJGBFRAVFHT-UHFFFAOYSA-N
Compound name
10-methoxy-3-oxapentacyclo[7.6.2.02,4.06,16.013,17]heptadeca-1(16),5,7,9,11,13(17),14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.08372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09100 153.2
[M+Na]+ 271.07294 166.1
[M-H]- 247.07644 160.9
[M+NH4]+ 266.11754 169.2
[M+K]+ 287.04688 161.8
[M+H-H2O]+ 231.08098 145.1
[M+HCOO]- 293.08192 171.6
[M+CH3COO]- 307.09757 166.4
[M+Na-2H]- 269.05839 164.9
[M]+ 248.08317 162.1
[M]- 248.08427 162.1
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

No patent data available for this compound.