CID 11326464

1,3-diiodoazulene

Structural Information

Molecular Formula

C₁₀H₆I₂

SMILES

C1=CC=C2C(=C(C=C2I)I)C=C1

InChI

InChI=1S/C10H6I2/c11-9-6-10(12)8-5-3-1-2-4-7(8)9/h1-6H

InChIKey

GELXYHZWBQWZIT-UHFFFAOYSA-N

Compound name

1,3-diiodoazulene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 379.8559 Da
Monoisotopic Mass: 4.2
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]+	380.86318	140.1
[M+Na]+	402.84512	135.1
[M-H]-	378.84862	134.4
[M+NH4]+	397.88972	151.3
[M+K]+	418.81906	145.8
[M+H-H2O]+	362.85316	130.7
[M+HCOO]-	424.85410	153.4
[M+CH3COO]-	438.86975	145.6
[M+Na-2H]-	400.83057	130.0
[M]+	379.85535	134.8
[M]-	379.85645	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe