CID 13104117

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

Structural Information

Molecular Formula
C8H5BrN2S
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)Br
InChI
InChI=1S/C8H5BrN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
NVQXBSUUWVZRCA-UHFFFAOYSA-N
Compound name
2-bromo-5-phenyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

239.93568 Da
Monoisotopic Mass

3.1
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

literature stripe

Patent stripe

patents stripe