CID 22481213

5-bromo-3-phenyl-1,2,4-thiadiazole

Structural Information

Molecular Formula
C8H5BrN2S
SMILES
C1=CC=C(C=C1)C2=NSC(=N2)Br
InChI
InChI=1S/C8H5BrN2S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
ZRWWEJIHJFHGTH-UHFFFAOYSA-N
Compound name
5-bromo-3-phenyl-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

239.93568 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.94296 132.3
[M+Na]+ 262.92490 147.1
[M-H]- 238.92840 140.4
[M+NH4]+ 257.96950 154.1
[M+K]+ 278.89884 135.6
[M+H-H2O]+ 222.93294 132.6
[M+HCOO]- 284.93388 150.4
[M+CH3COO]- 298.94953 148.9
[M+Na-2H]- 260.91035 139.0
[M]+ 239.93513 152.9
[M]- 239.93623 153.0
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