CID 60136733

1354704-72-5

Structural Information

Molecular Formula

C₈H₁₁IN₂O₂

SMILES

CCN1C(=C(C=N1)I)C(=O)OCC

InChI

InChI=1S/C8H11IN2O2/c1-3-11-7(6(9)5-10-11)8(12)13-4-2/h5H,3-4H2,1-2H3

InChIKey

ORSQGIWRXHYLON-UHFFFAOYSA-N

Compound name

ethyl 2-ethyl-4-iodopyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 293.98654 Da
Monoisotopic Mass: 1.7
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]+	294.99382	145.3
[M+Na]+	316.97576	147.6
[M-H]-	292.97926	139.9
[M+NH4]+	312.02036	159.7
[M+K]+	332.94970	152.3
[M+H-H2O]+	276.98380	135.0
[M+HCOO]-	338.98474	162.7
[M+CH3COO]-	353.00039	190.6
[M+Na-2H]-	314.96121	136.9
[M]+	293.98599	146.2
[M]-	293.98709	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe