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

41
Patents

140.02959 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.036866 126.6
[M+Na]+ 163.018808 136.2
[M-H]- 139.022314 131.3
[M+NH4]+ 158.063413 151.0
[M+K]+ 178.992748 134.7
[M+H-H2O]+ 123.026850 122.1
[M+HCOO]- 185.027791 146.7
[M+CH3COO]- 199.043441 172.4
[M+Na-2H]- 161.004256 128.2
[M]+ 140.02904142 129.4
[M]- 140.03013858 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