CID 736776

59334-11-1

Structural Information

Molecular Formula

C₁₁H₁₀N₄S

SMILES

CSC1=NN(C(=C1C#N)N)C2=CC=CC=C2

InChI

InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3

InChIKey

IIOQJYJHSDCILE-UHFFFAOYSA-N

Compound name

5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 230.06262 Da
Monoisotopic Mass: 2.7
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]+	231.06990	147.4
[M+Na]+	253.05184	159.5
[M+NH4]+	248.09644	152.3
[M+K]+	269.02578	150.0
[M-H]-	229.05534	143.5
[M+Na-2H]-	251.03729	151.9
[M]+	230.06207	147.6
[M]-	230.06317	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe