CID 66234209

1795189-24-0

Structural Information

Molecular Formula
C6H13NOS
SMILES
CC1CCS(=O)CCN1
InChI
InChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3
InChIKey
QPIBDXWIHXCSIZ-UHFFFAOYSA-N
Compound name
5-methyl-1,4-thiazepane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

147.0718 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.079076 126.6
[M+Na]+ 170.061018 130.4
[M-H]- 146.064524 128.1
[M+NH4]+ 165.105623 144.7
[M+K]+ 186.034958 132.8
[M+H-H2O]+ 130.069060 120.9
[M+HCOO]- 192.070001 139.3
[M+CH3COO]- 206.085651 172.1
[M+Na-2H]- 168.046466 128.2
[M]+ 147.07125142 119.7
[M]- 147.07234858 119.7
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

No patent data available for this compound.