CID 6920

2-acetylthiophene

Structural Information

Molecular Formula
C6H6OS
SMILES
CC(=O)C1=CC=CS1
InChI
InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey
WYJOVVXUZNRJQY-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

38
References

5319
Patents

126.01394 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.021216 123.1
[M+Na]+ 149.003158 132.3
[M-H]- 125.006664 127.6
[M+NH4]+ 144.047763 147.7
[M+K]+ 164.977098 131.0
[M+H-H2O]+ 109.011200 118.5
[M+HCOO]- 171.012141 143.5
[M+CH3COO]- 185.027791 168.3
[M+Na-2H]- 146.988606 125.8
[M]+ 126.01339142 125.1
[M]- 126.01448858 125.1
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