CID 83652

1-(2-thienyl)propane-1,2-dione

Structural Information

Molecular Formula
C7H6O2S
SMILES
CC(=O)C(=O)C1=CC=CS1
InChI
InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3
InChIKey
FDYDDUUWFJQMQC-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylpropane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

154.00885 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.016126 130.8
[M+Na]+ 176.998068 139.3
[M-H]- 153.001574 135.1
[M+NH4]+ 172.042673 154.0
[M+K]+ 192.972008 138.0
[M+H-H2O]+ 137.006110 125.9
[M+HCOO]- 199.007051 150.2
[M+CH3COO]- 213.022701 173.2
[M+Na-2H]- 174.983516 131.9
[M]+ 154.00830142 133.2
[M]- 154.00939858 133.2
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