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]+ 174.094706 137.6
[M+Na]+ 196.076648 142.5
[M-H]- 172.080154 139.0
[M+NH4]+ 191.121253 156.8
[M+K]+ 212.050588 141.0
[M+H-H2O]+ 156.084690 131.3
[M+HCOO]- 218.085631 151.0
[M+CH3COO]- 232.101281 177.9
[M+Na-2H]- 194.062096 138.9
[M]+ 173.08688142 135.7
[M]- 173.08797858 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