CID 128718

85559-46-2

Structural Information

Molecular Formula

C₉H₅F₃N₂O₂

SMILES

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

InChI

InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)

InChIKey

CZPAJVBVULSLGG-UHFFFAOYSA-N

Compound name

4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 312
Patents: 230.03032 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]+	231.03760	155.0
[M+Na]+	253.01954	164.5
[M+NH4]+	248.06414	160.6
[M+K]+	268.99348	160.9
[M-H]-	229.02304	157.3
[M+Na-2H]-	251.00499	162.5
[M]+	230.02977	157.7
[M]-	230.03087	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe