CID 123866

Tfmipda

Structural Information

Molecular Formula

C₈H₄F₃IN₂

SMILES

C1=CC(=CC(=C1)I)C2(N=N2)C(F)(F)F

InChI

InChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4H

InChIKey

GWDYFACLJZJKIB-UHFFFAOYSA-N

Compound name

3-(3-iodophenyl)-3-(trifluoromethyl)diazirine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 79
References: 47
Patents: 311.93713 Da
Monoisotopic Mass: 3.6
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]+	312.94441	142.5
[M+Na]+	334.92635	147.9
[M-H]-	310.92985	137.6
[M+NH4]+	329.97095	151.7
[M+K]+	350.90029	150.0
[M+H-H2O]+	294.93439	129.8
[M+HCOO]-	356.93533	157.0
[M+CH3COO]-	370.95098	194.5
[M+Na-2H]-	332.91180	139.9
[M]+	311.93658	139.9
[M]-	311.93768	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe