CID 107455000

3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile

Structural Information

Molecular Formula
C10H18N2S
SMILES
CC1(CCN(CCS1)CCC#N)C
InChI
InChI=1S/C10H18N2S/c1-10(2)4-7-12(6-3-5-11)8-9-13-10/h3-4,6-9H2,1-2H3
InChIKey
VBSARAOVTFCWRY-UHFFFAOYSA-N
Compound name
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.11906 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.12634 137.2
[M+Na]+ 221.10828 145.4
[M+NH4]+ 216.15288 143.1
[M+K]+ 237.08222 135.3
[M-H]- 197.11178 132.1
[M+Na-2H]- 219.09373 140.9
[M]+ 198.11851 136.6
[M]- 198.11961 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.