CID 45480481

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

Structural Information

Molecular Formula

C₆H₇IN₂O₂

SMILES

CCOC(=O)C1=C(NN=C1)I

InChI

InChI=1S/C6H7IN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)

InChIKey

GCZGLIKEVZAURZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 274
Patents: 265.95523 Da
Monoisotopic Mass: 1.1
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]+	266.96251	141.3
[M+Na]+	288.94445	144.0
[M+NH4]+	283.98905	143.5
[M+K]+	304.91839	144.6
[M-H]-	264.94795	133.9
[M+Na-2H]-	286.92990	132.7
[M]+	265.95468	138.1
[M]-	265.95578	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe