CID 61664

13679-85-1

Structural Information

Molecular Formula
C5H8OS
SMILES
CC1C(=O)CCS1
InChI
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
InChIKey
YMZZPMVKABUEBL-UHFFFAOYSA-N
Compound name
2-methylthiolan-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

341
Patents

116.02959 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 121.1
[M+Na]+ 139.01881 129.7
[M-H]- 115.02231 125.2
[M+NH4]+ 134.06341 146.2
[M+K]+ 154.99275 128.7
[M+H-H2O]+ 99.026850 116.9
[M+HCOO]- 161.02779 139.9
[M+CH3COO]- 175.04344 166.3
[M+Na-2H]- 137.00426 122.9
[M]+ 116.02904 120.9
[M]- 116.03014 120.9
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