CID 138875

Methyl 2-bromo-5-fluorobenzoate

Structural Information

Molecular Formula

C₈H₆BrFO₂

SMILES

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

InChI

InChI=1S/C8H6BrFO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3

InChIKey

FCMQMRAFVRTHCR-UHFFFAOYSA-N

Compound name

methyl 2-bromo-5-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 612
Patents: 231.95352 Da
Monoisotopic Mass: 3.6
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]+	232.96080	137.9
[M+Na]+	254.94274	150.6
[M-H]-	230.94624	143.5
[M+NH4]+	249.98734	159.7
[M+K]+	270.91668	140.3
[M+H-H2O]+	214.95078	137.5
[M+HCOO]-	276.95172	158.8
[M+CH3COO]-	290.96737	186.9
[M+Na-2H]-	252.92819	144.4
[M]+	231.95297	157.0
[M]-	231.95407	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe