CID 12314

1,3-diiodopropane

Structural Information

Molecular Formula

C₃H₆I₂

SMILES

C(CI)CI

InChI

InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2

InChIKey

AAAXMNYUNVCMCJ-UHFFFAOYSA-N

Compound name

1,3-diiodopropane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 4956
Patents: 295.8559 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]+	296.863176	125.7
[M+Na]+	318.845118	119.3
[M-H]-	294.848624	115.3
[M+NH4]+	313.889723	138.1
[M+K]+	334.819058	130.7
[M+H-H2O]+	278.853160	115.9
[M+HCOO]-	340.854101	138.4
[M+CH3COO]-	354.869751	190.6
[M+Na-2H]-	316.830566	115.4
[M]+	295.85535142	121.6
[M]-	295.85644858	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe