CID 529394

1-(2-thienyl)acetone

Structural Information

Molecular Formula
C7H8OS
SMILES
CC(=O)CC1=CC=CS1
InChI
InChI=1S/C7H8OS/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChIKey
FOWXQMONAFWJAD-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

439
Patents

140.02959 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.036866 127.7
[M+Na]+ 163.018808 136.4
[M-H]- 139.022314 132.0
[M+NH4]+ 158.063413 151.8
[M+K]+ 178.992748 134.9
[M+H-H2O]+ 123.026850 122.9
[M+HCOO]- 185.027791 147.8
[M+CH3COO]- 199.043441 171.3
[M+Na-2H]- 161.004256 129.9
[M]+ 140.02904142 130.1
[M]- 140.03013858 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

literature stripe

Patent stripe

patents stripe