CID 58437112

4-(isopropylthio)-1h-pyrazole

Structural Information

Molecular Formula

C₆H₁₀N₂S

SMILES

CC(C)SC1=CNN=C1

InChI

InChI=1S/C6H10N2S/c1-5(2)9-6-3-7-8-4-6/h3-5H,1-2H3,(H,7,8)

InChIKey

AOUDLJSGJVYGBF-UHFFFAOYSA-N

Compound name

4-propan-2-ylsulfanyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 142.05647 Da
Monoisotopic Mass: 1.5
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]+	143.063746	128.3
[M+Na]+	165.045688	137.0
[M-H]-	141.049194	128.4
[M+NH4]+	160.090293	149.1
[M+K]+	181.019628	134.8
[M+H-H2O]+	125.053730	122.2
[M+HCOO]-	187.054671	144.3
[M+CH3COO]-	201.070321	169.9
[M+Na-2H]-	163.031136	130.3
[M]+	142.05592142	128.7
[M]-	142.05701858	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe