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: 16
Patents: 240.93092 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	241.93820	134.4
[M+Na]+	263.92014	139.3
[M+NH4]+	258.96474	139.9
[M+K]+	279.89408	138.8
[M-H]-	239.92364	135.8
[M+Na-2H]-	261.90559	140.2
[M]+	240.93037	134.8
[M]-	240.93147	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe