CID 145867506

2-(4-bromothiophen-3-yl)cyclobutan-1-one

Structural Information

Molecular Formula
C8H7BrOS
SMILES
C1CC(=O)C1C2=CSC=C2Br
InChI
InChI=1S/C8H7BrOS/c9-7-4-11-3-6(7)5-1-2-8(5)10/h3-5H,1-2H2
InChIKey
DTOGMNKCJQJXPA-UHFFFAOYSA-N
Compound name
2-(4-bromothiophen-3-yl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.9401 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.947376 122.7
[M+Na]+ 252.929318 134.4
[M-H]- 228.932824 132.7
[M+NH4]+ 247.973923 141.0
[M+K]+ 268.903258 126.5
[M+H-H2O]+ 212.937360 119.2
[M+HCOO]- 274.938301 140.1
[M+CH3COO]- 288.953951 187.4
[M+Na-2H]- 250.914766 126.9
[M]+ 229.93955142 150.1
[M]- 229.94064858 150.1
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

No patent data available for this compound.