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

12
Patents

145.05614 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06342 127.8
[M+Na]+ 168.04536 135.1
[M-H]- 144.04886 128.7
[M+NH4]+ 163.08996 149.8
[M+K]+ 184.01930 133.0
[M+H-H2O]+ 128.05340 123.3
[M+HCOO]- 190.05434 141.3
[M+CH3COO]- 204.06999 169.0
[M+Na-2H]- 166.03081 131.5
[M]+ 145.05559 124.7
[M]- 145.05669 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