CID 2776379

2-bromo-1-(thiophen-3-yl)ethan-1-one

Structural Information

Molecular Formula
C6H5BrOS
SMILES
C1=CSC=C1C(=O)CBr
InChI
InChI=1S/C6H5BrOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4H,3H2
InChIKey
TXEJYUFJFSPCHH-UHFFFAOYSA-N
Compound name
2-bromo-1-thiophen-3-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

386
Patents

203.92445 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.931726 129.6
[M+Na]+ 226.913668 142.6
[M-H]- 202.917174 136.7
[M+NH4]+ 221.958273 154.7
[M+K]+ 242.887608 132.0
[M+H-H2O]+ 186.921710 130.8
[M+HCOO]- 248.922651 148.0
[M+CH3COO]- 262.938301 179.2
[M+Na-2H]- 224.899116 134.3
[M]+ 203.92390142 150.1
[M]- 203.92499858 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

literature stripe

Patent stripe

patents stripe