CID 9177

Dibenz[a,j]acridine

Structural Information

Molecular Formula
C21H13N
SMILES
C1=CC=C2C(=C1)C=CC3=NC4=C(C=C32)C5=CC=CC=C5C=C4
InChI
InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H
InChIKey
ANUCHZVCBDOPOX-UHFFFAOYSA-N
Compound name
13-azapentacyclo[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
7
Annotation Hits

48
References

332
Patents

279.1048 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11208 162.3
[M+Na]+ 302.09402 174.3
[M-H]- 278.09752 168.8
[M+NH4]+ 297.13862 180.7
[M+K]+ 318.06796 165.9
[M+H-H2O]+ 262.10206 152.3
[M+HCOO]- 324.10300 182.7
[M+CH3COO]- 338.11865 174.8
[M+Na-2H]- 300.07947 175.5
[M]+ 279.10425 164.9
[M]- 279.10535 164.9
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