CID 19576647

(4-iodo-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula

C₅H₅IN₂O₂

SMILES

C1=C(C=NN1CC(=O)O)I

InChI

InChI=1S/C5H5IN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)

InChIKey

VYRSJDHAOMNMLF-UHFFFAOYSA-N

Compound name

2-(4-iodopyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 251.93958 Da
Monoisotopic Mass: 0.6
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	136.8
[M+Na]+	274.92880	139.7
[M+NH4]+	269.97340	139.1
[M+K]+	290.90274	140.5
[M-H]-	250.93230	129.4
[M+Na-2H]-	272.91425	128.5
[M]+	251.93903	133.7
[M]-	251.94013	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe