CID 42281993

412923-47-8

Structural Information

Molecular Formula
C7H4BrN3S
SMILES
C1=CC(=CN=C1)C2=NN=C(S2)Br
InChI
InChI=1S/C7H4BrN3S/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H
InChIKey
LEJKMPAVMFZPNR-UHFFFAOYSA-N
Compound name
2-bromo-5-pyridin-3-yl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

240.93092 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.93820 130.2
[M+Na]+ 263.92014 145.4
[M-H]- 239.92364 137.2
[M+NH4]+ 258.96474 150.7
[M+K]+ 279.89408 134.0
[M+H-H2O]+ 223.92818 130.2
[M+HCOO]- 285.92912 147.5
[M+CH3COO]- 299.94477 146.6
[M+Na-2H]- 261.90559 137.4
[M]+ 240.93037 151.0
[M]- 240.93147 151.0
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