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 140.5
[M+Na]+ 221.10828 146.5
[M-H]- 197.11178 143.5
[M+NH4]+ 216.15288 157.7
[M+K]+ 237.08222 147.5
[M+H-H2O]+ 181.11632 128.4
[M+HCOO]- 243.11726 150.7
[M+CH3COO]- 257.13291 197.0
[M+Na-2H]- 219.09373 142.4
[M]+ 198.11851 132.4
[M]- 198.11961 132.4
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.