CID 776668

5,6-dihydro-7h,12h-4b,11b-diazabenzo[e]aceanthrylene-7,12-dione

Structural Information

Molecular Formula
C18H12N2O2
SMILES
C1CN2C3=CC=CC=C3C(=O)N4C2=C1C(=O)C5=CC=CC=C54
InChI
InChI=1S/C18H12N2O2/c21-16-11-5-1-4-8-15(11)20-17-13(16)9-10-19(17)14-7-3-2-6-12(14)18(20)22/h1-8H,9-10H2
InChIKey
BWHHRKLHEQHRME-UHFFFAOYSA-N
Compound name
1,12-diazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-2,4,6,9(20),13,15,17-heptaene-8,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

288.08987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.097146 163.1
[M+Na]+ 311.079088 176.3
[M-H]- 287.082594 168.4
[M+NH4]+ 306.123693 182.4
[M+K]+ 327.053028 169.2
[M+H-H2O]+ 271.087130 154.2
[M+HCOO]- 333.088071 182.1
[M+CH3COO]- 347.103721 175.9
[M+Na-2H]- 309.064536 171.7
[M]+ 288.08932142 167.7
[M]- 288.09041858 167.7
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

No patent data available for this compound.