CID 66234901

1795276-67-3

Structural Information

Molecular Formula
C6H13NO2S
SMILES
CC1CCS(=O)(=O)CCN1
InChI
InChI=1S/C6H13NO2S/c1-6-2-4-10(8,9)5-3-7-6/h6-7H,2-5H2,1H3
InChIKey
UQBXDLRTMVKIQE-UHFFFAOYSA-N
Compound name
5-methyl-1,4-thiazepane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.0667 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.073976 129.1
[M+Na]+ 186.055918 133.8
[M-H]- 162.059424 130.8
[M+NH4]+ 181.100523 148.4
[M+K]+ 202.029858 135.9
[M+H-H2O]+ 146.063960 123.8
[M+HCOO]- 208.064901 142.2
[M+CH3COO]- 222.080551 172.8
[M+Na-2H]- 184.041366 132.0
[M]+ 163.06615142 123.2
[M]- 163.06724858 123.2
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

No patent data available for this compound.