CID 125495733

36247-07-1

Structural Information

Molecular Formula
C13H8BrNS
SMILES
C1=CC=C(C=C1)C2=NC3=C(S2)C(=CC=C3)Br
InChI
InChI=1S/C13H8BrNS/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H
InChIKey
SZANSBAGZIPOGX-UHFFFAOYSA-N
Compound name
7-bromo-2-phenyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

288.9561 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.96338 147.8
[M+Na]+ 311.94532 163.3
[M-H]- 287.94882 158.2
[M+NH4]+ 306.98992 170.1
[M+K]+ 327.91926 150.7
[M+H-H2O]+ 271.95336 148.6
[M+HCOO]- 333.95430 166.7
[M+CH3COO]- 347.96995 164.2
[M+Na-2H]- 309.93077 155.0
[M]+ 288.95555 170.2
[M]- 288.95665 170.2
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

patents stripe