CID 3009466

Chembl110278

Structural Information

Molecular Formula
C16H18N6O
SMILES
C1=CC=C2C(=C1)C3=CC(=NC=C3N2)C(=O)NCCCN=C(N)N
InChI
InChI=1S/C16H18N6O/c17-16(18)20-7-3-6-19-15(23)13-8-11-10-4-1-2-5-12(10)22-14(11)9-21-13/h1-2,4-5,8-9,22H,3,6-7H2,(H,19,23)(H4,17,18,20)
InChIKey
YQYLEXLHLDVKBX-UHFFFAOYSA-N
Compound name
N-[3-(diaminomethylideneamino)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.1542 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16148 167.1
[M+Na]+ 333.14342 173.5
[M-H]- 309.14692 169.5
[M+NH4]+ 328.18802 181.3
[M+K]+ 349.11736 168.4
[M+H-H2O]+ 293.15146 158.3
[M+HCOO]- 355.15240 190.2
[M+CH3COO]- 369.16805 215.1
[M+Na-2H]- 331.12887 173.5
[M]+ 310.15365 165.3
[M]- 310.15475 165.3
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.