CID 70125

Nickel, bis(hexahydro-1h-azepine-1-carbodithioato-kappas,kappas')-, (sp-4-1)-

Structural Information

Molecular Formula
C7H13NS2
SMILES
C1CCCN(CC1)C(=S)S
InChI
InChI=1S/C7H13NS2/c9-7(10)8-5-3-1-2-4-6-8/h1-6H2,(H,9,10)
InChIKey
IULVMSRZVAOLEB-UHFFFAOYSA-N
Compound name
azepane-1-carbodithioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

228
Patents

175.04893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05621 134.6
[M+Na]+ 198.03815 137.0
[M-H]- 174.04165 136.5
[M+NH4]+ 193.08275 151.9
[M+K]+ 214.01209 138.8
[M+H-H2O]+ 158.04619 128.3
[M+HCOO]- 220.04713 141.6
[M+CH3COO]- 234.06278 179.5
[M+Na-2H]- 196.02360 133.0
[M]+ 175.04838 128.0
[M]- 175.04948 128.0
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

patents stripe