CID 137944845

2287280-31-1

Structural Information

Molecular Formula

C₇H₉IN₂O₂

SMILES

CC(C)(C(=O)O)N1C=C(C=N1)I

InChI

InChI=1S/C7H9IN2O2/c1-7(2,6(11)12)10-4-5(8)3-9-10/h3-4H,1-2H3,(H,11,12)

InChIKey

WOPSKXFEWNXZRP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 279.9709 Da
Monoisotopic Mass: 1.2
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]+	280.97818	145.7
[M+Na]+	302.96012	148.0
[M+NH4]+	298.00472	147.6
[M+K]+	318.93406	149.5
[M-H]-	278.96362	137.7
[M+Na-2H]-	300.94557	136.9
[M]+	279.97035	142.4
[M]-	279.97145	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe