CID 95098

50847-92-2

Structural Information

Molecular Formula
C6H11NOS
SMILES
CC1(C(=O)NCCS1)C
InChI
InChI=1S/C6H11NOS/c1-6(2)5(8)7-3-4-9-6/h3-4H2,1-2H3,(H,7,8)
InChIKey
HWPDXZVUBFSYIE-UHFFFAOYSA-N
Compound name
2,2-dimethylthiomorpholin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

145.05614 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.063416 127.8
[M+Na]+ 168.045358 135.1
[M-H]- 144.048864 128.7
[M+NH4]+ 163.089963 149.8
[M+K]+ 184.019298 133.0
[M+H-H2O]+ 128.053400 123.3
[M+HCOO]- 190.054341 141.3
[M+CH3COO]- 204.069991 169.0
[M+Na-2H]- 166.030806 131.5
[M]+ 145.05559142 124.7
[M]- 145.05668858 124.7
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