CID 20802880

4-(thiomorpholin-4-yl)butan-2-one

Structural Information

Molecular Formula
C8H15NOS
SMILES
CC(=O)CCN1CCSCC1
InChI
InChI=1S/C8H15NOS/c1-8(10)2-3-9-4-6-11-7-5-9/h2-7H2,1H3
InChIKey
WJPQVXZGDSEHSE-UHFFFAOYSA-N
Compound name
4-thiomorpholin-4-ylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

173.08743 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09471 137.6
[M+Na]+ 196.07665 142.5
[M-H]- 172.08015 139.0
[M+NH4]+ 191.12125 156.8
[M+K]+ 212.05059 141.0
[M+H-H2O]+ 156.08469 131.3
[M+HCOO]- 218.08563 151.0
[M+CH3COO]- 232.10128 177.9
[M+Na-2H]- 194.06210 138.9
[M]+ 173.08688 135.7
[M]- 173.08798 135.7
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

patents stripe