CID 39240

42711-77-3

Structural Information

Molecular Formula

C₁₁H₁₅IO₂

SMILES

C1C2CC3(CC1CC(C2)(C3)I)C(=O)O

InChI

InChI=1S/C11H15IO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)

InChIKey

VMCNPOBDWYHJAP-UHFFFAOYSA-N

Compound name

3-iodoadamantane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 306.0117 Da
Monoisotopic Mass: 3.0
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]+	307.01898	137.0
[M+Na]+	329.00092	134.0
[M-H]-	305.00442	125.2
[M+NH4]+	324.04552	159.1
[M+K]+	344.97486	136.5
[M+H-H2O]+	289.00896	128.5
[M+HCOO]-	351.00990	139.0
[M+CH3COO]-	365.02555	142.7
[M+Na-2H]-	326.98637	138.0
[M]+	306.01115	134.1
[M]-	306.01225	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe