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

56
Patents

154.04524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.052516 132.3
[M+Na]+ 177.034458 140.6
[M-H]- 153.037964 136.4
[M+NH4]+ 172.079063 155.8
[M+K]+ 193.008398 138.8
[M+H-H2O]+ 137.042500 127.3
[M+HCOO]- 199.043441 152.1
[M+CH3COO]- 213.059091 174.4
[M+Na-2H]- 175.019906 134.0
[M]+ 154.04469142 135.0
[M]- 154.04578858 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