CID 11333359

128886-88-4

Structural Information

Molecular Formula

C₉H₅F₃N₂O

SMILES

C1=CC(=CC=C1C=O)C2(N=N2)C(F)(F)F

InChI

InChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5H

InChIKey

MLXUIWNFGIROFY-UHFFFAOYSA-N

Compound name

4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 214.0354 Da
Monoisotopic Mass: 2.4
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]+	215.04268	143.5
[M+Na]+	237.02462	156.0
[M-H]-	213.02812	145.3
[M+NH4]+	232.06922	156.6
[M+K]+	252.99856	152.2
[M+H-H2O]+	197.03266	133.9
[M+HCOO]-	259.03360	162.8
[M+CH3COO]-	273.04925	187.7
[M+Na-2H]-	235.01007	151.8
[M]+	214.03485	144.2
[M]-	214.03595	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe