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 154.3
[M+Na]+ 329.95586 167.6
[M-H]- 305.95936 163.8
[M+NH4]+ 325.00046 175.6
[M+K]+ 345.92980 155.4
[M+H-H2O]+ 289.96390 155.0
[M+HCOO]- 351.96484 169.4
[M+CH3COO]- 365.98049 169.2
[M+Na-2H]- 327.94131 158.2
[M]+ 306.96609 173.7
[M]- 306.96719 173.7
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.