CID 14896212

196820-30-1

Structural Information

Molecular Formula

C₈H₆F₃N₃

SMILES

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

InChI

InChI=1S/C8H6F3N3/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4H,12H2

InChIKey

OFNZVAOBGWMWBY-UHFFFAOYSA-N

Compound name

3-[3-(trifluoromethyl)diazirin-3-yl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 201.05138 Da
Monoisotopic Mass: 2.2
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]+	202.05866	145.3
[M+Na]+	224.04060	155.2
[M+NH4]+	219.08520	152.1
[M+K]+	240.01454	150.8
[M-H]-	200.04410	149.3
[M+Na-2H]-	222.02605	154.3
[M]+	201.05083	148.6
[M]-	201.05193	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe