CID 8522

Iodoantipyrine

Structural Information

Molecular Formula

C₁₁H₁₁IN₂O

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)I

InChI

InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3

InChIKey

ZZOBLCHCPLOXCE-UHFFFAOYSA-N

Compound name

4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 357
References: 660
Patents: 313.9916 Da
Monoisotopic Mass: 1.3
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]+	314.99888	146.0
[M+Na]+	336.98082	150.4
[M-H]-	312.98432	144.2
[M+NH4]+	332.02542	160.0
[M+K]+	352.95476	152.7
[M+H-H2O]+	296.98886	135.2
[M+HCOO]-	358.98980	164.7
[M+CH3COO]-	373.00545	195.1
[M+Na-2H]-	334.96627	138.5
[M]+	313.99105	145.7
[M]-	313.99215	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe