CID 64982679

4-(bromomethyl)-1,2,3-thiadiazole

Structural Information

Molecular Formula

C₃H₃BrN₂S

SMILES

C1=C(N=NS1)CBr

InChI

InChI=1S/C3H3BrN2S/c4-1-3-2-7-6-5-3/h2H,1H2

InChIKey

QNECNSWDCCIQFB-UHFFFAOYSA-N

Compound name

4-(bromomethyl)thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 177.92003 Da
Monoisotopic Mass: 1.0
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]+	178.927306	116.9
[M+Na]+	200.909248	131.5
[M-H]-	176.912754	121.8
[M+NH4]+	195.953853	140.9
[M+K]+	216.883188	121.5
[M+H-H2O]+	160.917290	117.5
[M+HCOO]-	222.918231	134.8
[M+CH3COO]-	236.933881	174.0
[M+Na-2H]-	198.894696	124.2
[M]+	177.91948142	137.5
[M]-	177.92057858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe