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: 281
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]+	266.962506	138.6
[M+Na]+	288.944448	140.4
[M-H]-	264.947954	131.9
[M+NH4]+	283.989053	153.1
[M+K]+	304.918388	144.8
[M+H-H2O]+	248.952490	128.5
[M+HCOO]-	310.953431	155.2
[M+CH3COO]-	324.969081	181.4
[M+Na-2H]-	286.929896	131.2
[M]+	265.95468142	136.6
[M]-	265.95577858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe