CID 3814267

540498-71-3

Structural Information

Molecular Formula

C₁₀H₁₀ClN₅OS

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NN=CN2N

InChI

InChI=1S/C10H10ClN5OS/c11-7-2-1-3-8(4-7)14-9(17)5-18-10-15-13-6-16(10)12/h1-4,6H,5,12H2,(H,14,17)

InChIKey

YRIVWTXTHJPCBC-UHFFFAOYSA-N

Compound name

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.02945 Da
Monoisotopic Mass: 1.6
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]+	284.036726	159.0
[M+Na]+	306.018668	168.5
[M-H]-	282.022174	162.2
[M+NH4]+	301.063273	173.3
[M+K]+	321.992608	162.7
[M+H-H2O]+	266.026710	150.8
[M+HCOO]-	328.027651	172.7
[M+CH3COO]-	342.043301	170.2
[M+Na-2H]-	304.004116	160.7
[M]+	283.02890142	161.5
[M]-	283.02999858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.