CID 5742785

Chembl105886

Structural Information

Molecular Formula
C16H18N4O
SMILES
CC1=C2C(=CC(=N1)C(=O)NCCCN)C3=CC=CC=C3N2
InChI
InChI=1S/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,20H,4,7-8,17H2,1H3,(H,18,21)
InChIKey
XQGAZAXHPOXVPK-UHFFFAOYSA-N
Compound name
N-(3-aminopropyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

282.14807 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15535 164.8
[M+Na]+ 305.13729 173.4
[M-H]- 281.14079 166.5
[M+NH4]+ 300.18189 180.8
[M+K]+ 321.11123 167.3
[M+H-H2O]+ 265.14533 156.8
[M+HCOO]- 327.14627 185.6
[M+CH3COO]- 341.16192 175.6
[M+Na-2H]- 303.12274 170.3
[M]+ 282.14752 165.1
[M]- 282.14862 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.