CID 2320602

2-(4-bromophenyl)benzothiazole

Structural Information

Molecular Formula
C13H8BrNS
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H8BrNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKey
FQIRBKKYMJKENC-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

507
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

literature stripe

Patent stripe

patents stripe