CID 422971

3-((2-hydroxyethyl)amino)tetrahydrothiophene 1,1-dioxide

Structural Information

Molecular Formula
C6H13NO3S
SMILES
C1CS(=O)(=O)CC1NCCO
InChI
InChI=1S/C6H13NO3S/c8-3-2-7-6-1-4-11(9,10)5-6/h6-8H,1-5H2
InChIKey
MPACUVIDHVFZBK-UHFFFAOYSA-N
Compound name
2-[(1,1-dioxothiolan-3-yl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

179.06161 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.068886 134.4
[M+Na]+ 202.050828 141.8
[M-H]- 178.054334 136.7
[M+NH4]+ 197.095433 157.6
[M+K]+ 218.024768 139.7
[M+H-H2O]+ 162.058870 130.3
[M+HCOO]- 224.059811 152.8
[M+CH3COO]- 238.075461 174.4
[M+Na-2H]- 200.036276 137.6
[M]+ 179.06106142 134.4
[M]- 179.06215858 134.4
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