CID 89858801

2384763-04-4

Structural Information

Molecular Formula

C₄H₃IN₂O₂

SMILES

C1=NNC(=C1C(=O)O)I

InChI

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

InChIKey

ZJEIKHQPXRKFQJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 34
Patents: 237.92392 Da
Monoisotopic Mass: 0.4
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]+	238.93120	130.7
[M+Na]+	260.91314	132.8
[M-H]-	236.91664	122.9
[M+NH4]+	255.95774	145.4
[M+K]+	276.88708	136.7
[M+H-H2O]+	220.92118	121.2
[M+HCOO]-	282.92212	146.5
[M+CH3COO]-	296.93777	173.9
[M+Na-2H]-	258.89859	123.7
[M]+	237.92337	126.3
[M]-	237.92447	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe