CID 183571

122609-00-1

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CCCCOC(=O)C1=CC=NN1

InChI

InChI=1S/C8H12N2O2/c1-2-3-6-12-8(11)7-4-5-9-10-7/h4-5H,2-3,6H2,1H3,(H,9,10)

InChIKey

QFFIYHQSONBHJM-UHFFFAOYSA-N

Compound name

butyl 1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 168.08987 Da
Monoisotopic Mass: 1.7
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]+	169.097146	136.5
[M+Na]+	191.079088	143.8
[M-H]-	167.082594	135.9
[M+NH4]+	186.123693	155.3
[M+K]+	207.053028	142.3
[M+H-H2O]+	151.087130	129.4
[M+HCOO]-	213.088071	157.7
[M+CH3COO]-	227.103721	174.4
[M+Na-2H]-	189.064536	141.0
[M]+	168.08932142	137.3
[M]-	168.09041858	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe