CID 16640716

1,4-thiazepane

Structural Information

Molecular Formula
C5H11NS
SMILES
C1CNCCSC1
InChI
InChI=1S/C5H11NS/c1-2-6-3-5-7-4-1/h6H,1-5H2
InChIKey
OQFUNFPIPRUQAE-UHFFFAOYSA-N
Compound name
1,4-thiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2630
Patents

117.06122 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.068496 120.4
[M+Na]+ 140.050438 122.8
[M-H]- 116.053944 121.4
[M+NH4]+ 135.095043 139.2
[M+K]+ 156.024378 125.3
[M+H-H2O]+ 100.058480 114.6
[M+HCOO]- 162.059421 133.1
[M+CH3COO]- 176.075071 131.5
[M+Na-2H]- 138.035886 123.7
[M]+ 117.06067142 111.8
[M]- 117.06176858 111.8
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