CID 8614

2-iodohippuric acid

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCC(=O)O)I

InChI

InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

InChIKey

CORFWQGVBFFZHF-UHFFFAOYSA-N

Compound name

2-[(2-iodobenzoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1989
References: 1311
Patents: 304.9549 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]+	305.96218	155.3
[M+Na]+	327.94412	154.8
[M-H]-	303.94762	150.7
[M+NH4]+	322.98872	168.3
[M+K]+	343.91806	158.8
[M+H-H2O]+	287.95216	145.4
[M+HCOO]-	349.95310	172.7
[M+CH3COO]-	363.96875	191.5
[M+Na-2H]-	325.92957	146.8
[M]+	304.95435	151.8
[M]-	304.95545	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe