CID 14746485

4-(butan-2-yl)-1h-pyrazole

Structural Information

Molecular Formula

C₇H₁₂N₂

SMILES

CCC(C)C1=CNN=C1

InChI

InChI=1S/C7H12N2/c1-3-6(2)7-4-8-9-5-7/h4-6H,3H2,1-2H3,(H,8,9)

InChIKey

IGSGRZGYPSFKAS-UHFFFAOYSA-N

Compound name

4-butan-2-yl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 124.10005 Da
Monoisotopic Mass: 1.9
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]+	125.107326	126.9
[M+Na]+	147.089268	134.4
[M-H]-	123.092774	126.3
[M+NH4]+	142.133873	147.5
[M+K]+	163.063208	132.8
[M+H-H2O]+	107.097310	120.2
[M+HCOO]-	169.098251	147.7
[M+CH3COO]-	183.113901	169.0
[M+Na-2H]-	145.074716	132.0
[M]+	124.09950142	125.2
[M]-	124.10059858	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe