CID 104987

Benz(j)aceanthrylene

Structural Information

Molecular Formula
C20H12
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C5C4=C3C=C5
InChI
InChI=1S/C20H12/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-12H
InChIKey
OSKRAISUPBTHCP-UHFFFAOYSA-N
Compound name
benzo[j]aceanthrylene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

394
Patents

252.0939 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10118 155.0
[M+Na]+ 275.08312 166.5
[M-H]- 251.08662 162.5
[M+NH4]+ 270.12772 178.2
[M+K]+ 291.05706 158.9
[M+H-H2O]+ 235.09116 147.6
[M+HCOO]- 297.09210 177.0
[M+CH3COO]- 311.10775 168.7
[M+Na-2H]- 273.06857 165.0
[M]+ 252.09335 158.4
[M]- 252.09445 158.4
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