CID 81435029

1526779-49-6

Structural Information

Molecular Formula
C14H10BrNOS
SMILES
CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3S2)Br
InChI
InChI=1S/C14H10BrNOS/c1-9-6-7-10(8-12(9)15)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,1H3
InChIKey
PUVYSEVYLLDPQA-UHFFFAOYSA-N
Compound name
2-(3-bromo-4-methylphenyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.96664 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.97392 154.9
[M+Na]+ 341.95586 171.4
[M-H]- 317.95936 165.7
[M+NH4]+ 337.00046 176.3
[M+K]+ 357.92980 158.5
[M+H-H2O]+ 301.96390 155.5
[M+HCOO]- 363.96484 173.6
[M+CH3COO]- 377.98049 171.2
[M+Na-2H]- 339.94131 160.3
[M]+ 318.96609 178.9
[M]- 318.96719 178.9
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.