CID 164567

Dibenz(a,i)acridine

Structural Information

Molecular Formula
C21H13N
SMILES
C1=CC=C2C(=C1)C=CC3=NC4=CC5=CC=CC=C5C=C4C=C32
InChI
InChI=1S/C21H13N/c1-2-7-16-13-21-17(11-15(16)6-1)12-19-18-8-4-3-5-14(18)9-10-20(19)22-21/h1-13H
InChIKey
MRXMZJQYYWLOCW-UHFFFAOYSA-N
Compound name
13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

279.1048 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.112076 162.3
[M+Na]+ 302.094018 174.3
[M-H]- 278.097524 168.8
[M+NH4]+ 297.138623 180.7
[M+K]+ 318.067958 165.9
[M+H-H2O]+ 262.102060 152.3
[M+HCOO]- 324.103001 182.7
[M+CH3COO]- 338.118651 174.8
[M+Na-2H]- 300.079466 175.5
[M]+ 279.10425142 164.9
[M]- 279.10534858 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