CID 121552781

7,7-dimethyl-1lambda4,4-thiazepan-1-one hydrochloride

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]+ 162.094706 130.3
[M+Na]+ 184.076648 134.4
[M-H]- 160.080154 131.8
[M+NH4]+ 179.121253 149.7
[M+K]+ 200.050588 136.4
[M+H-H2O]+ 144.084690 124.9
[M+HCOO]- 206.085631 142.6
[M+CH3COO]- 220.101281 174.5
[M+Na-2H]- 182.062096 132.6
[M]+ 161.08688142 124.0
[M]- 161.08797858 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.