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]+ 146.09979 128.2
[M+Na]+ 168.08173 130.7
[M-H]- 144.08523 129.2
[M+NH4]+ 163.12633 146.3
[M+K]+ 184.05567 132.8
[M+H-H2O]+ 128.08977 122.3
[M+HCOO]- 190.09071 140.4
[M+CH3COO]- 204.10636 172.9
[M+Na-2H]- 166.06718 130.0
[M]+ 145.09196 120.7
[M]- 145.09306 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