CID 10313179

214057-39-3

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

CC(C)(C)N1C(=O)C=CN1

InChI

InChI=1S/C7H12N2O/c1-7(2,3)9-6(10)4-5-8-9/h4-5,8H,1-3H3

InChIKey

BHJPZVMSXBQIPZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 140.09496 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]+	141.102236	129.3
[M+Na]+	163.084178	138.9
[M-H]-	139.087684	129.6
[M+NH4]+	158.128783	149.9
[M+K]+	179.058118	137.0
[M+H-H2O]+	123.092220	123.6
[M+HCOO]-	185.093161	150.0
[M+CH3COO]-	199.108811	170.0
[M+Na-2H]-	161.069626	135.6
[M]+	140.09441142	128.9
[M]-	140.09550858	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe