CID 636427

Iodofiltic acid (123i)

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-(123I)iodanylphenyl)-3-methylpentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

563
References

331
Patents

454.1693 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.17658 203.2
[M+Na]+ 477.15852 204.7
[M+NH4]+ 472.20312 204.5
[M+K]+ 493.13246 199.7
[M-H]- 453.16202 197.4
[M+Na-2H]- 475.14397 192.6
[M]+ 454.16875 200.5
[M]- 454.16985 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe