CID 21290295

69213-96-3

Structural Information

Molecular Formula
C7H8OS
SMILES
CC1=CC(=CS1)C(=O)C
InChI
InChI=1S/C7H8OS/c1-5-3-7(4-9-5)6(2)8/h3-4H,1-2H3
InChIKey
KGTCXUVNIBOXQA-UHFFFAOYSA-N
Compound name
1-(5-methylthiophen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

140.02959 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.03687 126.6
[M+Na]+ 163.01881 136.2
[M-H]- 139.02231 131.3
[M+NH4]+ 158.06341 151.0
[M+K]+ 178.99275 134.7
[M+H-H2O]+ 123.02685 122.1
[M+HCOO]- 185.02779 146.7
[M+CH3COO]- 199.04344 172.4
[M+Na-2H]- 161.00426 128.2
[M]+ 140.02904 129.4
[M]- 140.03014 129.4
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