CID 5468192

Nsc665918

Structural Information

Molecular Formula
C13H21N5S
SMILES
CC(C1=NN=CC=C1)NNC(=S)N2CCCCCC2
InChI
InChI=1S/C13H21N5S/c1-11(12-7-6-8-14-16-12)15-17-13(19)18-9-4-2-3-5-10-18/h6-8,11,15H,2-5,9-10H2,1H3,(H,17,19)
InChIKey
BRVZCYLUAGQTFE-UHFFFAOYSA-N
Compound name
N'-(1-pyridazin-3-ylethyl)azepane-1-carbothiohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.15176 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15904 164.3
[M+Na]+ 302.14098 165.4
[M-H]- 278.14448 166.7
[M+NH4]+ 297.18558 174.5
[M+K]+ 318.11492 166.5
[M+H-H2O]+ 262.14902 153.2
[M+HCOO]- 324.14996 175.5
[M+CH3COO]- 338.16561 171.8
[M+Na-2H]- 300.12643 165.5
[M]+ 279.15121 156.1
[M]- 279.15231 156.1
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.