CID 105430140

1779428-05-5

Structural Information

Molecular Formula

C₈H₁₄N₂O

SMILES

CC1=C(C(=NN1)C)CCCO

InChI

InChI=1S/C8H14N2O/c1-6-8(4-3-5-11)7(2)10-9-6/h11H,3-5H2,1-2H3,(H,9,10)

InChIKey

KPSLMMMHDPNHFH-UHFFFAOYSA-N

Compound name

3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 154.11061 Da
Monoisotopic Mass: 0.9
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]+	155.11789	134.3
[M+Na]+	177.09983	143.1
[M-H]-	153.10333	132.9
[M+NH4]+	172.14443	153.7
[M+K]+	193.07377	140.2
[M+H-H2O]+	137.10787	128.1
[M+HCOO]-	199.10881	154.5
[M+CH3COO]-	213.12446	172.8
[M+Na-2H]-	175.08528	138.1
[M]+	154.11006	134.0
[M]-	154.11116	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe