CID 46311087

Methyl 4-bromo-2-(trifluoromethyl)benzoate

Structural Information

Molecular Formula

C₉H₆BrF₃O₂

SMILES

COC(=O)C1=C(C=C(C=C1)Br)C(F)(F)F

InChI

InChI=1S/C9H6BrF3O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h2-4H,1H3

InChIKey

PFBLWQAOLPCMIJ-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 135
Patents: 281.95032 Da
Monoisotopic Mass: 3.4
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]+	282.95760	159.8
[M+Na]+	304.93954	160.9
[M+NH4]+	299.98414	162.0
[M+K]+	320.91348	161.3
[M-H]-	280.94304	155.7
[M+Na-2H]-	302.92499	160.3
[M]+	281.94977	157.5
[M]-	281.95087	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe