CID 95530

69226-25-1

Structural Information

Molecular Formula
C7H13NOS
SMILES
CC1C(=O)NC(CS1)(C)C
InChI
InChI=1S/C7H13NOS/c1-5-6(9)8-7(2,3)4-10-5/h5H,4H2,1-3H3,(H,8,9)
InChIKey
UJWBWDXOLBZDQY-UHFFFAOYSA-N
Compound name
2,5,5-trimethylthiomorpholin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

159.0718 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07908 131.2
[M+Na]+ 182.06102 138.9
[M-H]- 158.06452 132.2
[M+NH4]+ 177.10562 152.9
[M+K]+ 198.03496 136.6
[M+H-H2O]+ 142.06906 126.8
[M+HCOO]- 204.07000 144.3
[M+CH3COO]- 218.08565 173.2
[M+Na-2H]- 180.04647 133.8
[M]+ 159.07125 128.8
[M]- 159.07235 128.8
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