CID 5742786

Chembl318173

Structural Information

Molecular Formula
C17H20N6O
SMILES
CC1=C2C(=CC(=N1)C(=O)NCCCN=C(N)N)C3=CC=CC=C3N2
InChI
InChI=1S/C17H20N6O/c1-10-15-12(11-5-2-3-6-13(11)23-15)9-14(22-10)16(24)20-7-4-8-21-17(18)19/h2-3,5-6,9,23H,4,7-8H2,1H3,(H,20,24)(H4,18,19,21)
InChIKey
IYCFLYCJGPFVRU-UHFFFAOYSA-N
Compound name
N-[3-(diaminomethylideneamino)propyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.16986 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17714 173.4
[M+Na]+ 347.15908 180.2
[M-H]- 323.16258 176.0
[M+NH4]+ 342.20368 187.3
[M+K]+ 363.13302 175.0
[M+H-H2O]+ 307.16712 164.6
[M+HCOO]- 369.16806 196.0
[M+CH3COO]- 383.18371 219.4
[M+Na-2H]- 345.14453 178.4
[M]+ 324.16931 172.3
[M]- 324.17041 172.3
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

No patent data available for this compound.