CID 1205612

6647-93-4

Structural Information

Molecular Formula

C₄H₃IN₂O₂

SMILES

C1=NNC(=C1I)C(=O)O

InChI

InChI=1S/C4H3IN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)

InChIKey

KFFNKBDXYFKEDO-UHFFFAOYSA-N

Compound name

4-iodo-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 181
Patents: 237.92392 Da
Monoisotopic Mass: 0.7
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]+	238.931196	130.7
[M+Na]+	260.913138	132.8
[M-H]-	236.916644	122.9
[M+NH4]+	255.957743	145.4
[M+K]+	276.887078	136.7
[M+H-H2O]+	220.921180	121.2
[M+HCOO]-	282.922121	146.5
[M+CH3COO]-	296.937771	173.9
[M+Na-2H]-	258.898586	123.7
[M]+	237.92337142	126.3
[M]-	237.92446858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe