CID 3003736

Azepane-2-thione

Structural Information

Molecular Formula
C6H11NS
SMILES
C1CCC(=S)NCC1
InChI
InChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChIKey
APLHDUWNMGJBFD-UHFFFAOYSA-N
Compound name
azepane-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

513
Patents

129.06122 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.068496 123.5
[M+Na]+ 152.050438 126.6
[M-H]- 128.053944 124.7
[M+NH4]+ 147.095043 142.1
[M+K]+ 168.024378 128.4
[M+H-H2O]+ 112.058480 117.8
[M+HCOO]- 174.059421 136.1
[M+CH3COO]- 188.075071 169.1
[M+Na-2H]- 150.035886 125.7
[M]+ 129.06067142 114.9
[M]- 129.06176858 114.9
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