CID 50987368

2-(4-bromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Structural Information

Molecular Formula
C13H10BrNOS
SMILES
C1CC2=C(C(=O)C1)SC(=N2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H10BrNOS/c14-9-6-4-8(5-7-9)13-15-10-2-1-3-11(16)12(10)17-13/h4-7H,1-3H2
InChIKey
QTIKHTMMYJIJSO-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.96664 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.97392 150.7
[M+Na]+ 329.95586 155.2
[M+NH4]+ 325.00046 157.1
[M+K]+ 345.92980 153.8
[M-H]- 305.95936 153.5
[M+Na-2H]- 327.94131 154.9
[M]+ 306.96609 151.4
[M]- 306.96719 151.4
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.