CID 20158043

1-(thiophen-3-yl)butan-1-one

Structural Information

Molecular Formula
C8H10OS
SMILES
CCCC(=O)C1=CSC=C1
InChI
InChI=1S/C8H10OS/c1-2-3-8(9)7-4-5-10-6-7/h4-6H,2-3H2,1H3
InChIKey
BBHQDWLWFUEEIA-UHFFFAOYSA-N
Compound name
1-thiophen-3-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
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 132.3
[M+Na]+ 177.03446 140.6
[M-H]- 153.03796 136.4
[M+NH4]+ 172.07906 155.8
[M+K]+ 193.00840 138.8
[M+H-H2O]+ 137.04250 127.3
[M+HCOO]- 199.04344 152.1
[M+CH3COO]- 213.05909 174.4
[M+Na-2H]- 175.01991 134.0
[M]+ 154.04469 135.0
[M]- 154.04579 135.0
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