CID 210951

Brn 1573559

Structural Information

Molecular Formula
C13H7BrOS
SMILES
C1=CC=C(C=C1)C#CC(=O)C2=CC=C(S2)Br
InChI
InChI=1S/C13H7BrOS/c14-13-9-8-12(16-13)11(15)7-6-10-4-2-1-3-5-10/h1-5,8-9H
InChIKey
BDZVJNAMFSMNBB-UHFFFAOYSA-N
Compound name
1-(5-bromothiophen-2-yl)-3-phenylprop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.9401 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.94738 159.0
[M+Na]+ 312.92932 174.5
[M-H]- 288.93282 165.9
[M+NH4]+ 307.97392 178.6
[M+K]+ 328.90326 160.4
[M+H-H2O]+ 272.93736 153.3
[M+HCOO]- 334.93830 173.8
[M+CH3COO]- 348.95395 172.2
[M+Na-2H]- 310.91477 160.6
[M]+ 289.93955 172.2
[M]- 289.94065 172.2
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.