CID 2805744

Maybridge3_001108

Structural Information

Molecular Formula

C₈H₁₄N₂S

SMILES

CC(C)(C)C1=CC(=NN1)SC

InChI

InChI=1S/C8H14N2S/c1-8(2,3)6-5-7(11-4)10-9-6/h5H,1-4H3,(H,9,10)

InChIKey

DXZIRUOMQMUUFL-UHFFFAOYSA-N

Compound name

5-tert-butyl-3-methylsulfanyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 170.08777 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]+	171.095046	138.2
[M+Na]+	193.076988	147.7
[M-H]-	169.080494	138.6
[M+NH4]+	188.121593	158.5
[M+K]+	209.050928	144.8
[M+H-H2O]+	153.085030	132.6
[M+HCOO]-	215.085971	153.1
[M+CH3COO]-	229.101621	175.8
[M+Na-2H]-	191.062436	140.3
[M]+	170.08722142	139.8
[M]-	170.08831858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe