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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.15058 160.4
[M+Na]+ 294.13252 165.1
[M-H]- 270.13602 163.5
[M+NH4]+ 289.17712 175.0
[M+K]+ 310.10646 161.8
[M+H-H2O]+ 254.14056 151.5
[M+HCOO]- 316.14150 184.9
[M+CH3COO]- 330.15715 210.1
[M+Na-2H]- 292.11797 166.5
[M]+ 271.14275 157.5
[M]- 271.14385 157.5
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.