CID 66509393

1354705-40-0

Structural Information

Molecular Formula

C₇H₉IN₂O₂

SMILES

CCOC(=O)C1=NN(C=C1I)C

InChI

InChI=1S/C7H9IN2O2/c1-3-12-7(11)6-5(8)4-10(2)9-6/h4H,3H2,1-2H3

InChIKey

ZDWFBOHHYXBMTL-UHFFFAOYSA-N

Compound name

ethyl 4-iodo-1-methylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 279.9709 Da
Monoisotopic Mass: 1.4
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]+	280.978176	140.4
[M+Na]+	302.960118	143.1
[M-H]-	278.963624	135.2
[M+NH4]+	298.004723	155.4
[M+K]+	318.934058	148.1
[M+H-H2O]+	262.968160	130.3
[M+HCOO]-	324.969101	158.2
[M+CH3COO]-	338.984751	187.8
[M+Na-2H]-	300.945566	132.5
[M]+	279.97035142	141.0
[M]-	279.97144858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe