CID 713076

Ethyl 4-formyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₇H₈N₂O₃

SMILES

CCOC(=O)C1=C(C=NN1)C=O

InChI

InChI=1S/C7H8N2O3/c1-2-12-7(11)6-5(4-10)3-8-9-6/h3-4H,2H2,1H3,(H,8,9)

InChIKey

UEQLAZGHIUZUEO-UHFFFAOYSA-N

Compound name

ethyl 4-formyl-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 168.0535 Da
Monoisotopic Mass: 0.2
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]+	169.06078	135.0
[M+Na]+	191.04272	144.9
[M+NH4]+	186.08732	140.7
[M+K]+	207.01666	142.8
[M-H]-	167.04622	133.0
[M+Na-2H]-	189.02817	138.5
[M]+	168.05295	135.3
[M]-	168.05405	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe