CID 636427

Iodofiltic acid i 123

Structural Information

Molecular Formula

C₂₂H₃₅IO₂

SMILES

CC(CCCCCCCCCCCCC1=CC=C(C=C1)[123I])CC(=O)O

InChI

InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4

InChIKey

NPCIWINHUDIWAV-NSYCNWAXSA-N

Compound name

15-(4-iodophenyl)-3-methylpentadecanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 564
References: 262
Patents: 454.1693 Da
Monoisotopic Mass: 9.1
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]+	455.176576	207.7
[M+Na]+	477.158518	202.5
[M-H]-	453.162024	200.6
[M+NH4]+	472.203123	215.2
[M+K]+	493.132458	203.4
[M+H-H2O]+	437.166560	195.9
[M+HCOO]-	499.167501	219.5
[M+CH3COO]-	513.183151	222.6
[M+Na-2H]-	475.143966	192.2
[M]+	454.16875142	208.6
[M]-	454.16984858	208.6

Literature stripe

literature stripe

Patent stripe

patents stripe