CID 76453

1-(thiophen-2-yl)butane-1,3-dione

Structural Information

Molecular Formula
C8H8O2S
SMILES
CC(=O)CC(=O)C1=CC=CS1
InChI
InChI=1S/C8H8O2S/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
InChIKey
BSXCLFYNJYBVPM-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

168.0245 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 135.4
[M+Na]+ 191.01372 143.4
[M-H]- 167.01722 139.5
[M+NH4]+ 186.05832 158.0
[M+K]+ 206.98766 141.9
[M+H-H2O]+ 151.02176 130.3
[M+HCOO]- 213.02270 154.5
[M+CH3COO]- 227.03835 176.2
[M+Na-2H]- 188.99917 136.0
[M]+ 168.02395 138.2
[M]- 168.02505 138.2
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