CID 95578

Methyl 2-bromohexanoate

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CCCCC(C(=O)OC)Br

InChI

InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3

InChIKey

YGLPDRIMFIXNBI-UHFFFAOYSA-N

Compound name

methyl 2-bromohexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 330
Patents: 208.00989 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]+	209.017166	139.6
[M+Na]+	230.999108	149.8
[M-H]-	207.002614	142.6
[M+NH4]+	226.043713	162.1
[M+K]+	246.973048	140.5
[M+H-H2O]+	191.007150	140.1
[M+HCOO]-	253.008091	159.3
[M+CH3COO]-	267.023741	184.7
[M+Na-2H]-	228.984556	144.7
[M]+	208.00934142	160.2
[M]-	208.01043858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe