CID 1794

5-(n,n-hexamethylene)amiloride

Structural Information

Molecular Formula
C12H18ClN7O
SMILES
C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N
InChI
InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKey
RQQJJXVETXFINY-UHFFFAOYSA-N
Compound name
3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

151
References

889
Patents

311.12613 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13341 173.1
[M+Na]+ 334.11535 178.0
[M-H]- 310.11885 176.8
[M+NH4]+ 329.15995 182.8
[M+K]+ 350.08929 179.8
[M+H-H2O]+ 294.12339 161.0
[M+HCOO]- 356.12433 187.6
[M+CH3COO]- 370.13998 214.5
[M+Na-2H]- 332.10080 173.6
[M]+ 311.12558 164.3
[M]- 311.12668 164.3
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

patents stripe