CID 699043

13-amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile

Structural Information

Molecular Formula
C20H13N5
SMILES
CC1=CC=C(C=C1)C2=C(C3=NC4=CC=CC=C4N3C(=C2C#N)N)C#N
InChI
InChI=1S/C20H13N5/c1-12-6-8-13(9-7-12)18-14(10-21)19(23)25-17-5-3-2-4-16(17)24-20(25)15(18)11-22/h2-9H,23H2,1H3
InChIKey
FNESYDFRCQEEKA-UHFFFAOYSA-N
Compound name
1-amino-3-(4-methylphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

16
Patents

323.1171 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12438 189.1
[M+Na]+ 346.10632 202.0
[M-H]- 322.10982 191.4
[M+NH4]+ 341.15092 198.2
[M+K]+ 362.08026 190.9
[M+H-H2O]+ 306.11436 171.1
[M+HCOO]- 368.11530 199.3
[M+CH3COO]- 382.13095 194.4
[M+Na-2H]- 344.09177 188.7
[M]+ 323.11655 181.3
[M]- 323.11765 181.3
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