CID 38354

7,12-dimethylbenz[a]anthracene 5,6-oxide

Structural Information

Molecular Formula
C20H16O
SMILES
CC1=C2C3C(O3)C4=CC=CC=C4C2=C(C5=CC=CC=C15)C
InChI
InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3
InChIKey
HVGNLIKFFBYBQM-UHFFFAOYSA-N
Compound name
12,19-dimethyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

2
Patents

272.12012 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12740 162.4
[M+Na]+ 295.10934 182.5
[M+NH4]+ 290.15394 175.2
[M+K]+ 311.08328 173.4
[M-H]- 271.11284 176.8
[M+Na-2H]- 293.09479 171.6
[M]+ 272.11957 171.1
[M]- 272.12067 171.1
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

patents stripe