CID 12423

Iodotrinitromethane

Structural Information

Molecular Formula

SMILES

C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])I

InChI

InChI=1S/CIN3O6/c2-1(3(6)7,4(8)9)5(10)11

InChIKey

PVYWOZWHSJHJFC-UHFFFAOYSA-N

Compound name

iodo(trinitro)methane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 276.88318 Da
Monoisotopic Mass: 0.8
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]+	277.89046	197.7
[M+Na]+	299.87240	204.9
[M-H]-	275.87590	201.0
[M+NH4]+	294.91700	204.2
[M+K]+	315.84634	200.6
[M+H-H2O]+	259.88044	177.5
[M+HCOO]-	321.88138	214.5
[M+CH3COO]-	335.89703	173.2
[M+Na-2H]-	297.85785	193.9
[M]+	276.88263	190.3
[M]-	276.88373	190.3

Literature stripe

literature stripe

Patent stripe

patents stripe