CID 15126157

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

Structural Information

Molecular Formula

C₅H₅IN₂O₂

SMILES

COC(=O)C1=C(C=NN1)I

InChI

InChI=1S/C5H5IN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)

InChIKey

ZRVNKQJWKJVSSF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 251.93958 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]+	252.94686	133.7
[M+Na]+	274.92880	136.0
[M-H]-	250.93230	127.2
[M+NH4]+	269.97340	148.8
[M+K]+	290.90274	140.6
[M+H-H2O]+	234.93684	123.9
[M+HCOO]-	296.93778	150.7
[M+CH3COO]-	310.95343	178.6
[M+Na-2H]-	272.91425	126.9
[M]+	251.93903	131.5
[M]-	251.94013	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe