CID 617458

4-bromo-3-phenylisothiazole

Structural Information

Molecular Formula
C9H6BrNS
SMILES
C1=CC=C(C=C1)C2=NSC=C2Br
InChI
InChI=1S/C9H6BrNS/c10-8-6-12-11-9(8)7-4-2-1-3-5-7/h1-6H
InChIKey
CAKMTNUERSGKHB-UHFFFAOYSA-N
Compound name
4-bromo-3-phenyl-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

238.94043 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.94771 134.0
[M+Na]+ 261.92965 138.9
[M+NH4]+ 256.97425 140.7
[M+K]+ 277.90359 137.7
[M-H]- 237.93315 136.8
[M+Na-2H]- 259.91510 140.2
[M]+ 238.93988 134.9
[M]- 238.94098 134.9
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

patents stripe