CID 23658810

Z9agy24pul

Structural Information

Molecular Formula

C₁₁H₉F₃N₂O₂

SMILES

C1=CC(=CC=C1CCC(=O)O)C2(N=N2)C(F)(F)F

InChI

InChI=1S/C11H9F3N2O2/c12-11(13,14)10(15-16-10)8-4-1-7(2-5-8)3-6-9(17)18/h1-2,4-5H,3,6H2,(H,17,18)

InChIKey

JGDZOJLVEAQZEN-UHFFFAOYSA-N

Compound name

3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 258.0616 Da
Monoisotopic Mass: 2.7
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]+	259.068876	153.6
[M+Na]+	281.050818	164.6
[M-H]-	257.054324	153.9
[M+NH4]+	276.095423	164.3
[M+K]+	297.024758	160.2
[M+H-H2O]+	241.058860	144.2
[M+HCOO]-	303.059801	170.2
[M+CH3COO]-	317.075451	193.7
[M+Na-2H]-	279.036266	159.7
[M]+	258.06105142	154.2
[M]-	258.06214858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe