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]+ 145.068156 127.3
[M+Na]+ 167.050098 134.6
[M-H]- 143.053604 131.1
[M+NH4]+ 162.094703 149.7
[M+K]+ 183.024038 133.1
[M+H-H2O]+ 127.058140 122.6
[M+HCOO]- 189.059081 143.2
[M+CH3COO]- 203.074731 173.7
[M+Na-2H]- 165.035546 129.0
[M]+ 144.06033142 125.9
[M]- 144.06142858 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