CID 54592762

3-(ethylsulfanyl)azepane

Structural Information

Molecular Formula
C8H17NS
SMILES
CCSC1CCCCNC1
InChI
InChI=1S/C8H17NS/c1-2-10-8-5-3-4-6-9-7-8/h8-9H,2-7H2,1H3
InChIKey
RJVUDYKKQNLPNU-UHFFFAOYSA-N
Compound name
3-ethylsulfanylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.10817 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.11545 132.8
[M+Na]+ 182.09739 140.9
[M+NH4]+ 177.14199 141.1
[M+K]+ 198.07133 134.5
[M-H]- 158.10089 134.2
[M+Na-2H]- 180.08284 137.1
[M]+ 159.10762 134.6
[M]- 159.10872 134.6
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.