CID 118947500

3-iodo-1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₅H₅IN₂O₂

SMILES

CN1C(=CC(=N1)I)C(=O)O

InChI

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

InChIKey

VVJMMQIBOKPRDS-UHFFFAOYSA-N

Compound name

5-iodo-2-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 251.93958 Da
Monoisotopic Mass: 0.8
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	136.9
[M+Na]+	274.92880	140.2
[M+NH4]+	269.97340	139.3
[M+K]+	290.90274	141.2
[M-H]-	250.93230	129.6
[M+Na-2H]-	272.91425	128.4
[M]+	251.93903	133.9
[M]-	251.94013	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe