CID 14954192

148058-40-6

Structural Information

Molecular Formula

C₁₀H₇F₃N₂O₂

SMILES

C1=CC(=CC=C1CC(=O)O)C2(N=N2)C(F)(F)F

InChI

InChI=1S/C10H7F3N2O2/c11-10(12,13)9(14-15-9)7-3-1-6(2-4-7)5-8(16)17/h1-4H,5H2,(H,16,17)

InChIKey

ILMVLFNNVDOUFY-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 244.04596 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]+	245.053236	149.4
[M+Na]+	267.035178	160.8
[M-H]-	243.038684	149.9
[M+NH4]+	262.079783	160.6
[M+K]+	283.009118	156.6
[M+H-H2O]+	227.043220	140.2
[M+HCOO]-	289.044161	166.3
[M+CH3COO]-	303.059811	190.8
[M+Na-2H]-	265.020626	156.0
[M]+	244.04541142	149.6
[M]-	244.04650858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe