CID 50986291

1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

Structural Information

Molecular Formula
C12H10BrNOS
SMILES
CC1=C(SC(=N1)C2=CC=CC=C2Br)C(=O)C
InChI
InChI=1S/C12H10BrNOS/c1-7-11(8(2)15)16-12(14-7)9-5-3-4-6-10(9)13/h3-6H,1-2H3
InChIKey
BLHKTKQSRMWGOV-UHFFFAOYSA-N
Compound name
1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.96664 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.973916 150.0
[M+Na]+ 317.955858 164.2
[M-H]- 293.959364 159.4
[M+NH4]+ 313.000463 171.1
[M+K]+ 333.929798 152.1
[M+H-H2O]+ 277.963900 150.3
[M+HCOO]- 339.964841 167.1
[M+CH3COO]- 353.980491 197.2
[M+Na-2H]- 315.941306 152.4
[M]+ 294.96609142 172.1
[M]- 294.96718858 172.1
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.