CID 58473803

5-(propan-2-yl)-4,5-dihydro-1h-pyrazole

Structural Information

Molecular Formula

C₆H₁₂N₂

SMILES

CC(C)C1CC=NN1

InChI

InChI=1S/C6H12N2/c1-5(2)6-3-4-7-8-6/h4-6,8H,3H2,1-2H3

InChIKey

OJXKRLBPDXOUOV-UHFFFAOYSA-N

Compound name

5-propan-2-yl-4,5-dihydro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 112.10005 Da
Monoisotopic Mass: 1.2
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]+	113.107326	124.5
[M+Na]+	135.089268	131.4
[M-H]-	111.092774	123.7
[M+NH4]+	130.133873	145.5
[M+K]+	151.063208	130.3
[M+H-H2O]+	95.097310	117.9
[M+HCOO]-	157.098251	144.1
[M+CH3COO]-	171.113901	166.4
[M+Na-2H]-	133.074716	129.0
[M]+	112.09950142	121.0
[M]-	112.10059858	121.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe