CID 529944

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

Structural Information

Molecular Formula
C7H8OS
SMILES
CCC(=O)C1=CSC=C1
InChI
InChI=1S/C7H8OS/c1-2-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
InChIKey
QBCICFNKXBQWLN-UHFFFAOYSA-N
Compound name
1-thiophen-3-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

140.02959 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.03687 127.7
[M+Na]+ 163.01881 136.4
[M-H]- 139.02231 132.0
[M+NH4]+ 158.06341 151.8
[M+K]+ 178.99275 134.9
[M+H-H2O]+ 123.02685 122.9
[M+HCOO]- 185.02779 147.8
[M+CH3COO]- 199.04344 171.3
[M+Na-2H]- 161.00426 129.9
[M]+ 140.02904 130.1
[M]- 140.03014 130.1
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