CID 520191

3-acetyl-2,5-dimethylthiophene

Structural Information

Molecular Formula
C8H10OS
SMILES
CC1=CC(=C(S1)C)C(=O)C
InChI
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChIKey
PUSJAEJRDNPYKM-UHFFFAOYSA-N
Compound name
1-(2,5-dimethylthiophen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

323
Patents

154.04524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.05252 130.1
[M+Na]+ 177.03446 140.1
[M-H]- 153.03796 134.9
[M+NH4]+ 172.07906 154.2
[M+K]+ 193.00840 138.2
[M+H-H2O]+ 137.04250 125.7
[M+HCOO]- 199.04344 149.8
[M+CH3COO]- 213.05909 176.6
[M+Na-2H]- 175.01991 130.6
[M]+ 154.04469 133.6
[M]- 154.04579 133.6
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