CID 83655

2-acetyl-5-methylthiophene

Structural Information

Molecular Formula
C7H8OS
SMILES
CC1=CC=C(S1)C(=O)C
InChI
InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChIKey
YOSDTJYMDAEEAZ-UHFFFAOYSA-N
Compound name
1-(5-methylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

628
Patents

140.02959 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.03687 128.5
[M+Na]+ 163.01881 139.9
[M+NH4]+ 158.06341 138.1
[M+K]+ 178.99275 133.8
[M-H]- 139.02231 130.4
[M+Na-2H]- 161.00426 133.6
[M]+ 140.02904 131.1
[M]- 140.03014 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe