CID 66509225

6645-75-6

Structural Information

Molecular Formula

C₆H₇IN₂O₂

SMILES

CC1=C(C=NN1CC(=O)O)I

InChI

InChI=1S/C6H7IN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)

InChIKey

BOWHEDPTKNLGGJ-UHFFFAOYSA-N

Compound name

2-(4-iodo-5-methylpyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.95523 Da
Monoisotopic Mass: 1.0
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]+	266.96251	137.3
[M+Na]+	288.94445	140.0
[M-H]-	264.94795	131.0
[M+NH4]+	283.98905	152.1
[M+K]+	304.91839	144.3
[M+H-H2O]+	248.95249	127.6
[M+HCOO]-	310.95343	154.0
[M+CH3COO]-	324.96908	183.1
[M+Na-2H]-	286.92990	129.4
[M]+	265.95468	135.9
[M]-	265.95578	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.