CID 7365260

Ethyl 3-propyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CCCC1=CC(=NN1)C(=O)OCC

InChI

InChI=1S/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)

InChIKey

SUALHSUMUQQLJP-UHFFFAOYSA-N

Compound name

ethyl 5-propyl-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 233
Patents: 182.10553 Da
Monoisotopic Mass: 2.0
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]+	183.112806	140.7
[M+Na]+	205.094748	148.6
[M-H]-	181.098254	140.3
[M+NH4]+	200.139353	159.3
[M+K]+	221.068688	146.7
[M+H-H2O]+	165.102790	133.7
[M+HCOO]-	227.103731	161.5
[M+CH3COO]-	241.119381	178.6
[M+Na-2H]-	203.080196	144.0
[M]+	182.10498142	142.3
[M]-	182.10607858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe