CID 3053257

69696-83-9

Structural Information

Molecular Formula
C5H9ClO3S
SMILES
CC1C(C(CS1(=O)=O)O)Cl
InChI
InChI=1S/C5H9ClO3S/c1-3-5(6)4(7)2-10(3,8)9/h3-5,7H,2H2,1H3
InChIKey
CHJTWKDEJVJHTR-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-1,1-dioxothiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

183.9961 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.003376 130.2
[M+Na]+ 206.985318 141.4
[M-H]- 182.988824 133.7
[M+NH4]+ 202.029923 155.2
[M+K]+ 222.959258 137.9
[M+H-H2O]+ 166.993360 128.7
[M+HCOO]- 228.994301 143.5
[M+CH3COO]- 243.009951 172.7
[M+Na-2H]- 204.970766 132.0
[M]+ 183.99555142 133.1
[M]- 183.99664858 133.1
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