CID 3113017

5553-29-7

Structural Information

Molecular Formula
C6H13NO2S
SMILES
CC1(CCS(=O)(=O)C1)NC
InChI
InChI=1S/C6H13NO2S/c1-6(7-2)3-4-10(8,9)5-6/h7H,3-5H2,1-2H3
InChIKey
BCKXDHUGBHITAS-UHFFFAOYSA-N
Compound name
N,3-dimethyl-1,1-dioxothiolan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

163.0667 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.073976 128.7
[M+Na]+ 186.055918 137.5
[M-H]- 162.059424 132.8
[M+NH4]+ 181.100523 155.4
[M+K]+ 202.029858 136.2
[M+H-H2O]+ 146.063960 125.7
[M+HCOO]- 208.064901 148.3
[M+CH3COO]- 222.080551 174.6
[M+Na-2H]- 184.041366 133.8
[M]+ 163.06615142 129.6
[M]- 163.06724858 129.6
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