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
2
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]+ 249.090996 153.2
[M+Na]+ 271.072938 166.1
[M-H]- 247.076444 160.9
[M+NH4]+ 266.117543 169.2
[M+K]+ 287.046878 161.8
[M+H-H2O]+ 231.080980 145.1
[M+HCOO]- 293.081921 171.6
[M+CH3COO]- 307.097571 166.4
[M+Na-2H]- 269.058386 164.9
[M]+ 248.08317142 162.1
[M]- 248.08426858 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.