CID 529768

6-methylthian-3-one

Structural Information

Molecular Formula
C6H10OS
SMILES
CC1CCC(=O)CS1
InChI
InChI=1S/C6H10OS/c1-5-2-3-6(7)4-8-5/h5H,2-4H2,1H3
InChIKey
GKSBXEZXFKWXMU-UHFFFAOYSA-N
Compound name
6-methylthian-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

130.04524 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.052516 123.7
[M+Na]+ 153.034458 130.6
[M-H]- 129.037964 127.3
[M+NH4]+ 148.079063 146.3
[M+K]+ 169.008398 129.2
[M+H-H2O]+ 113.042500 118.9
[M+HCOO]- 175.043441 140.0
[M+CH3COO]- 189.059091 169.5
[M+Na-2H]- 151.019906 126.5
[M]+ 130.04469142 121.6
[M]- 130.04578858 121.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe