CID 9176

Dibenz[a,j]anthracene

Structural Information

Molecular Formula
C22H14
SMILES
C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C5=CC=CC=C5C=C4
InChI
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H
InChIKey
KLIHYVJAYWCEDM-UHFFFAOYSA-N
Compound name
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

1231
Patents

278.10956 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11684 161.7
[M+Na]+ 301.09878 173.3
[M-H]- 277.10228 169.5
[M+NH4]+ 296.14338 181.5
[M+K]+ 317.07272 165.0
[M+H-H2O]+ 261.10682 152.5
[M+HCOO]- 323.10776 183.1
[M+CH3COO]- 337.12341 174.5
[M+Na-2H]- 299.08423 174.3
[M]+ 278.10901 164.1
[M]- 278.11011 164.1
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