CID 66707418

1082827-81-3

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂

SMILES

CC1=C(C(=NN1)C)CC(=O)OC(C)(C)C

InChI

InChI=1S/C11H18N2O2/c1-7-9(8(2)13-12-7)6-10(14)15-11(3,4)5/h6H2,1-5H3,(H,12,13)

InChIKey

NHPZJVXDBAQQMI-UHFFFAOYSA-N

Compound name

tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 210.13683 Da
Monoisotopic Mass: 1.8
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]+	211.14411	149.8
[M+Na]+	233.12605	158.2
[M-H]-	209.12955	149.9
[M+NH4]+	228.17065	167.8
[M+K]+	249.09999	156.4
[M+H-H2O]+	193.13409	143.7
[M+HCOO]-	255.13503	168.4
[M+CH3COO]-	269.15068	185.5
[M+Na-2H]-	231.11150	152.3
[M]+	210.13628	151.9
[M]-	210.13738	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe