CID 673461

299933-96-3

Structural Information

Molecular Formula

C₉H₇Cl₂N₃S₂

SMILES

C1=CC(=C(C=C1Cl)Cl)CSC2=NN=C(S2)N

InChI

InChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(7(11)3-6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)

InChIKey

JCVJNENIDCXHSS-UHFFFAOYSA-N

Compound name

5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 290.94583 Da
Monoisotopic Mass: 3.6
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]+	291.95311	155.3
[M+Na]+	313.93505	167.3
[M-H]-	289.93855	159.5
[M+NH4]+	308.97965	172.2
[M+K]+	329.90899	159.7
[M+H-H2O]+	273.94309	150.0
[M+HCOO]-	335.94403	159.6
[M+CH3COO]-	349.95968	167.1
[M+Na-2H]-	311.92050	154.2
[M]+	290.94528	159.5
[M]-	290.94638	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe