CID 2778431

518070-15-0

Structural Information

Molecular Formula

C₉H₆BrF₃O₂

SMILES

C1=CC(=C(C=C1C(F)(F)F)Br)CC(=O)O

InChI

InChI=1S/C9H6BrF3O2/c10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15/h1-2,4H,3H2,(H,14,15)

InChIKey

VZOPDTMYQJUIIU-UHFFFAOYSA-N

Compound name

2-[2-bromo-4-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 281.95032 Da
Monoisotopic Mass: 3.0
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]+	282.95760	160.3
[M+Na]+	304.93954	160.9
[M+NH4]+	299.98414	162.2
[M+K]+	320.91348	161.5
[M-H]-	280.94304	155.7
[M+Na-2H]-	302.92499	160.3
[M]+	281.94977	157.7
[M]-	281.95087	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe