CID 3074943

168893-29-6

Structural Information

Molecular Formula

C₁₀H₁₀ClN₅S

SMILES

CNC(=S)N1C(=NC(=N1)C2=CC=C(C=C2)Cl)N

InChI

InChI=1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)

InChIKey

PWDDJOGPFSDPEK-UHFFFAOYSA-N

Compound name

5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 4
Patents: 267.03455 Da
Monoisotopic Mass: 2.8
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]+	268.04183	157.7
[M+Na]+	290.02377	168.4
[M-H]-	266.02727	161.3
[M+NH4]+	285.06837	173.2
[M+K]+	305.99771	162.0
[M+H-H2O]+	250.03181	150.0
[M+HCOO]-	312.03275	171.1
[M+CH3COO]-	326.04840	169.4
[M+Na-2H]-	288.00922	158.3
[M]+	267.03400	159.2
[M]-	267.03510	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe