CID 379197

12-iodododecanoic acid

Structural Information

Molecular Formula

C₁₂H₂₃IO₂

SMILES

C(CCCCCC(=O)O)CCCCCI

InChI

InChI=1S/C12H23IO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

InChIKey

ZJVAKIKQYWNTKI-UHFFFAOYSA-N

Compound name

12-iodododecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 326.07428 Da
Monoisotopic Mass: 5.0
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]+	327.08156	170.8
[M+Na]+	349.06350	167.9
[M-H]-	325.06700	161.8
[M+NH4]+	344.10810	183.6
[M+K]+	365.03744	171.3
[M+H-H2O]+	309.07154	161.3
[M+HCOO]-	371.07248	185.3
[M+CH3COO]-	385.08813	197.4
[M+Na-2H]-	347.04895	159.6
[M]+	326.07373	171.2
[M]-	326.07483	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe