CID 524171

3-acetyl-1,2-dithiolane

Structural Information

Molecular Formula
C5H8OS2
SMILES
CC(=O)C1CCSS1
InChI
InChI=1S/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3
InChIKey
OEBJHVCWENCTLE-UHFFFAOYSA-N
Compound name
1-(dithiolan-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

148.00166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.00894 129.0
[M+Na]+ 170.99088 136.6
[M-H]- 146.99438 132.6
[M+NH4]+ 166.03548 152.6
[M+K]+ 186.96482 134.7
[M+H-H2O]+ 130.99892 124.5
[M+HCOO]- 192.99986 141.0
[M+CH3COO]- 207.01551 171.2
[M+Na-2H]- 168.97633 127.9
[M]+ 148.00111 128.9
[M]- 148.00221 128.9
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