CID 5279581

Chembl1182172

Structural Information

Molecular Formula
C13H15N5O
SMILES
C1=CC=C2C=NC(=CC2=C1)C(=O)NCCN=C(N)N
InChI
InChI=1S/C13H15N5O/c14-13(15)17-6-5-16-12(19)11-7-9-3-1-2-4-10(9)8-18-11/h1-4,7-8H,5-6H2,(H,16,19)(H4,14,15,17)
InChIKey
WCOYLVBFFIDYJF-UHFFFAOYSA-N
Compound name
N-[2-(diaminomethylideneamino)ethyl]isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.12766 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.13494 155.9
[M+Na]+ 280.11688 161.1
[M-H]- 256.12038 159.3
[M+NH4]+ 275.16148 171.2
[M+K]+ 296.09082 158.1
[M+H-H2O]+ 240.12492 147.3
[M+HCOO]- 302.12586 180.8
[M+CH3COO]- 316.14151 207.1
[M+Na-2H]- 278.10233 162.6
[M]+ 257.12711 152.7
[M]- 257.12821 152.7
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.