CID 66226395

6-methyl-1,4-thiazepane

Structural Information

Molecular Formula
C6H13NS
SMILES
CC1CNCCSC1
InChI
InChI=1S/C6H13NS/c1-6-4-7-2-3-8-5-6/h6-7H,2-5H2,1H3
InChIKey
JARIEFSABMMQON-UHFFFAOYSA-N
Compound name
6-methyl-1,4-thiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

131.07687 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.084146 124.1
[M+Na]+ 154.066088 126.9
[M-H]- 130.069594 125.2
[M+NH4]+ 149.110693 142.6
[M+K]+ 170.040028 129.3
[M+H-H2O]+ 114.074130 118.3
[M+HCOO]- 176.075071 136.5
[M+CH3COO]- 190.090721 170.0
[M+Na-2H]- 152.051536 126.3
[M]+ 131.07632142 116.2
[M]- 131.07741858 116.2
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