CID 9579562

Chembl332020

Structural Information

Molecular Formula
C14H21N5S
SMILES
CC1=NN=C(C=C1)/C(=N/NC(=S)N2CCCCCC2)/C
InChI
InChI=1S/C14H21N5S/c1-11-7-8-13(17-15-11)12(2)16-18-14(20)19-9-5-3-4-6-10-19/h7-8H,3-6,9-10H2,1-2H3,(H,18,20)/b16-12+
InChIKey
IPBAWPQHJCMUOY-FOWTUZBSSA-N
Compound name
N-[(E)-1-(6-methylpyridazin-3-yl)ethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.15176 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15904 168.5
[M+Na]+ 314.14098 170.9
[M-H]- 290.14448 172.5
[M+NH4]+ 309.18558 179.3
[M+K]+ 330.11492 172.0
[M+H-H2O]+ 274.14902 157.3
[M+HCOO]- 336.14996 181.0
[M+CH3COO]- 350.16561 206.7
[M+Na-2H]- 312.12643 168.9
[M]+ 291.15121 162.0
[M]- 291.15231 162.0
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.