CID 88402

Thiomorpholin-3-one

Structural Information

Molecular Formula
C4H7NOS
SMILES
C1CSCC(=O)N1
InChI
InChI=1S/C4H7NOS/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)
InChIKey
HBDDRESWUAFAHY-UHFFFAOYSA-N
Compound name
thiomorpholin-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

2065
Patents

117.02483 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.032106 120.4
[M+Na]+ 140.014048 126.9
[M-H]- 116.017554 120.9
[M+NH4]+ 135.058653 141.1
[M+K]+ 155.987988 125.0
[M+H-H2O]+ 100.022090 115.0
[M+HCOO]- 162.023031 134.6
[M+CH3COO]- 176.038681 162.3
[M+Na-2H]- 137.999496 124.2
[M]+ 117.02428142 115.8
[M]- 117.02537858 115.8
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