CID 121552781

1864073-73-3

Structural Information

Molecular Formula
C7H15NOS
SMILES
CC1(CCNCCS1=O)C
InChI
InChI=1S/C7H15NOS/c1-7(2)3-4-8-5-6-10(7)9/h8H,3-6H2,1-2H3
InChIKey
MHKDUWUTBYSSPA-UHFFFAOYSA-N
Compound name
7,7-dimethyl-1,4-thiazepane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.08743 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09471 130.3
[M+Na]+ 184.07665 134.4
[M-H]- 160.08015 131.8
[M+NH4]+ 179.12125 149.7
[M+K]+ 200.05059 136.4
[M+H-H2O]+ 144.08469 124.9
[M+HCOO]- 206.08563 142.6
[M+CH3COO]- 220.10128 174.5
[M+Na-2H]- 182.06210 132.6
[M]+ 161.08688 124.0
[M]- 161.08798 124.0
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.