CID 83653

2-acetyl-3-methylthiophene

Structural Information

Molecular Formula
C7H8OS
SMILES
CC1=C(SC=C1)C(=O)C
InChI
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChIKey
YBJDKNXEWQSGEL-UHFFFAOYSA-N
Compound name
1-(3-methylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

303
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 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

literature stripe

Patent stripe

patents stripe