CID 165639026

2742660-81-5

Structural Information

Molecular Formula
C9H19NO2S
SMILES
CC1(CCNCC(S1(=O)=O)(C)C)C
InChI
InChI=1S/C9H19NO2S/c1-8(2)5-6-10-7-9(3,4)13(8,11)12/h10H,5-7H2,1-4H3
InChIKey
ATCWCDFEVVBTAJ-UHFFFAOYSA-N
Compound name
2,2,7,7-tetramethyl-1,4-thiazepane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.11365 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.12093 136.2
[M+Na]+ 228.10287 142.0
[M-H]- 204.10637 138.1
[M+NH4]+ 223.14747 157.7
[M+K]+ 244.07681 143.3
[M+H-H2O]+ 188.11091 131.9
[M+HCOO]- 250.11185 148.1
[M+CH3COO]- 264.12750 182.2
[M+Na-2H]- 226.08832 140.2
[M]+ 205.11310 132.6
[M]- 205.11420 132.6
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.