CID 5279582

Chembl1182173

Structural Information

Molecular Formula

C₁₄H₁₇N₅O

SMILES

C1=CC=C2C=NC(=CC2=C1)C(=O)NCCCN=C(N)N

InChI

InChI=1S/C14H17N5O/c15-14(16)18-7-3-6-17-13(20)12-8-10-4-1-2-5-11(10)9-19-12/h1-2,4-5,8-9H,3,6-7H2,(H,17,20)(H4,15,16,18)

InChIKey

GMIKQUCCHAMLKA-UHFFFAOYSA-N

Compound name

N-[3-(diaminomethylideneamino)propyl]isoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 271.1433 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.150576	160.4
[M+Na]+	294.132518	165.1
[M-H]-	270.136024	163.5
[M+NH4]+	289.177123	175.0
[M+K]+	310.106458	161.8
[M+H-H2O]+	254.140560	151.5
[M+HCOO]-	316.141501	184.9
[M+CH3COO]-	330.157151	210.1
[M+Na-2H]-	292.117966	166.5
[M]+	271.14275142	157.5
[M]-	271.14384858	157.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.