CID 13781794

2323-17-3

Structural Information

Molecular Formula
C7H12OS
SMILES
CC1CC(=O)CC(S1)C
InChI
InChI=1S/C7H12OS/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3
InChIKey
UBRRNGQYQFJNIG-UHFFFAOYSA-N
Compound name
2,6-dimethylthian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

144.06088 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06816 127.3
[M+Na]+ 167.05010 134.6
[M-H]- 143.05360 131.1
[M+NH4]+ 162.09470 149.7
[M+K]+ 183.02404 133.1
[M+H-H2O]+ 127.05814 122.6
[M+HCOO]- 189.05908 143.2
[M+CH3COO]- 203.07473 173.7
[M+Na-2H]- 165.03555 129.0
[M]+ 144.06033 125.9
[M]- 144.06143 125.9
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