CID 18756431

1-tert-butyl-3-methyl-1h-pyrazol-5-ol

Structural Information

Molecular Formula

C₈H₁₄N₂O

SMILES

CC1=CC(=O)N(N1)C(C)(C)C

InChI

InChI=1S/C8H14N2O/c1-6-5-7(11)10(9-6)8(2,3)4/h5,9H,1-4H3

InChIKey

RREYSSHMJXJLJM-UHFFFAOYSA-N

Compound name

2-tert-butyl-5-methyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 154.11061 Da
Monoisotopic Mass: 1.3
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	133.3
[M+Na]+	177.09983	143.4
[M-H]-	153.10333	133.8
[M+NH4]+	172.14443	153.7
[M+K]+	193.07377	141.2
[M+H-H2O]+	137.10787	127.8
[M+HCOO]-	199.10881	153.7
[M+CH3COO]-	213.12446	174.2
[M+Na-2H]-	175.08528	138.5
[M]+	154.11006	133.7
[M]-	154.11116	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe