CID 18715066

1-(thian-4-yl)ethan-1-one

Structural Information

Molecular Formula
C7H12OS
SMILES
CC(=O)C1CCSCC1
InChI
InChI=1S/C7H12OS/c1-6(8)7-2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKey
DTDVABNLQCBXLH-UHFFFAOYSA-N
Compound name
1-(thian-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

144.06088 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06816 129.2
[M+Na]+ 167.05010 134.4
[M-H]- 143.05360 132.2
[M+NH4]+ 162.09470 150.8
[M+K]+ 183.02404 133.3
[M+H-H2O]+ 127.05814 124.0
[M+HCOO]- 189.05908 144.1
[M+CH3COO]- 203.07473 172.3
[M+Na-2H]- 165.03555 130.9
[M]+ 144.06033 126.4
[M]- 144.06143 126.4
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