CID 25252379

Methyl 1-propyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CCCN1C(=CC=N1)C(=O)OC

InChI

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

InChIKey

AYIMQUVIXIVDOQ-UHFFFAOYSA-N

Compound name

methyl 2-propylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 168.08987 Da
Monoisotopic Mass: 1.2
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	135.2
[M+Na]+	191.079088	143.9
[M-H]-	167.082594	136.4
[M+NH4]+	186.123693	155.0
[M+K]+	207.053028	143.3
[M+H-H2O]+	151.087130	128.2
[M+HCOO]-	213.088071	157.9
[M+CH3COO]-	227.103721	178.2
[M+Na-2H]-	189.064536	139.6
[M]+	168.08932142	138.3
[M]-	168.09041858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe