CID 98001126

1310420-68-8

Structural Information

Molecular Formula

C₆H₆ClN₃S

SMILES

C1=CC(=NC(=C1)Cl)NC(=S)N

InChI

InChI=1S/C6H6ClN3S/c7-4-2-1-3-5(9-4)10-6(8)11/h1-3H,(H3,8,9,10,11)

InChIKey

FXAVGDZZGZAWGV-UHFFFAOYSA-N

Compound name

(6-chloropyridin-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.9971 Da
Monoisotopic Mass: 1.4
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]+	188.00438	135.4
[M+Na]+	209.98632	147.1
[M+NH4]+	205.03092	144.2
[M+K]+	225.96026	139.0
[M-H]-	185.98982	138.1
[M+Na-2H]-	207.97177	141.8
[M]+	186.99655	138.3
[M]-	186.99765	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.