CID 71756725

3-(methylsulfanyl)azepane

Structural Information

Molecular Formula
C7H15NS
SMILES
CSC1CCCCNC1
InChI
InChI=1S/C7H15NS/c1-9-7-4-2-3-5-8-6-7/h7-8H,2-6H2,1H3
InChIKey
PIXHJJIKSFFOEF-UHFFFAOYSA-N
Compound name
3-methylsulfanylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

145.09251 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.099786 128.2
[M+Na]+ 168.081728 130.7
[M-H]- 144.085234 129.2
[M+NH4]+ 163.126333 146.3
[M+K]+ 184.055668 132.8
[M+H-H2O]+ 128.089770 122.3
[M+HCOO]- 190.090711 140.4
[M+CH3COO]- 204.106361 172.9
[M+Na-2H]- 166.067176 130.0
[M]+ 145.09196142 120.7
[M]- 145.09305858 120.7
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

patents stripe