CID 526930

1,2-dithiolan-4-one, 3,5-dimethyl-

Structural Information

Molecular Formula
C5H8OS2
SMILES
CC1C(=O)C(SS1)C
InChI
InChI=1S/C5H8OS2/c1-3-5(6)4(2)8-7-3/h3-4H,1-2H3
InChIKey
DYTKSLFUSUKZJN-UHFFFAOYSA-N
Compound name
3,5-dimethyldithiolan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

148.00166 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.00894 126.7
[M+Na]+ 170.99088 136.2
[M-H]- 146.99438 130.9
[M+NH4]+ 166.03548 150.9
[M+K]+ 186.96482 133.8
[M+H-H2O]+ 130.99892 122.7
[M+HCOO]- 192.99986 139.6
[M+CH3COO]- 207.01551 172.6
[M+Na-2H]- 168.97633 125.5
[M]+ 148.00111 127.9
[M]- 148.00221 127.9
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