CID 10488164

131986-28-2

Structural Information

Molecular Formula

C₇H₄ClN₃S

SMILES

C1=CC(=CN=C1)C2=NSN=C2Cl

InChI

InChI=1S/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H

InChIKey

CMPNWGQBNRHIQZ-UHFFFAOYSA-N

Compound name

3-chloro-4-pyridin-3-yl-1,2,5-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 196.98145 Da
Monoisotopic Mass: 1.9
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]+	197.98873	135.1
[M+Na]+	219.97067	147.2
[M-H]-	195.97417	138.8
[M+NH4]+	215.01527	153.8
[M+K]+	235.94461	142.5
[M+H-H2O]+	179.97871	127.8
[M+HCOO]-	241.97965	149.0
[M+CH3COO]-	255.99530	148.9
[M+Na-2H]-	217.95612	139.3
[M]+	196.98090	138.4
[M]-	196.98200	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe