CID 554211

828-81-9

Structural Information

Molecular Formula

C₈H₆ClN₃S

SMILES

C1=CC=C(C(=C1)C2=NN=C(S2)N)Cl

InChI

InChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)

InChIKey

JKSGNHRIXMYPIO-UHFFFAOYSA-N

Compound name

5-(2-chlorophenyl)-1,3,4-thiadiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 32
Patents: 210.9971 Da
Monoisotopic Mass: 2.3
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]+	212.00438	140.8
[M+Na]+	233.98632	155.0
[M+NH4]+	229.03092	150.3
[M+K]+	249.96026	147.4
[M-H]-	209.98982	144.8
[M+Na-2H]-	231.97177	149.1
[M]+	210.99655	144.7
[M]-	210.99765	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe