CID 95099

3-thiomorpholinone, 2,2-diethyl-

Structural Information

Molecular Formula
C8H15NOS
SMILES
CCC1(C(=O)NCCS1)CC
InChI
InChI=1S/C8H15NOS/c1-3-8(4-2)7(10)9-5-6-11-8/h3-6H2,1-2H3,(H,9,10)
InChIKey
PERBLUYSNRUQEQ-UHFFFAOYSA-N
Compound name
2,2-diethylthiomorpholin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

173.08743 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09471 136.4
[M+Na]+ 196.07665 142.8
[M-H]- 172.08015 136.9
[M+NH4]+ 191.12125 157.2
[M+K]+ 212.05059 140.3
[M+H-H2O]+ 156.08469 131.4
[M+HCOO]- 218.08563 149.3
[M+CH3COO]- 232.10128 175.0
[M+Na-2H]- 194.06210 139.1
[M]+ 173.08688 134.0
[M]- 173.08798 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe