CID 10912698

Methyl 2,5-dibromopentanoate

Structural Information

Molecular Formula

C₆H₁₀Br₂O₂

SMILES

COC(=O)C(CCCBr)Br

InChI

InChI=1S/C6H10Br2O2/c1-10-6(9)5(8)3-2-4-7/h5H,2-4H2,1H3

InChIKey

YVHCGWPKBSEBTH-UHFFFAOYSA-N

Compound name

methyl 2,5-dibromopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 271.90475 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]+	272.91203	138.7
[M+Na]+	294.89397	148.6
[M-H]-	270.89747	142.6
[M+NH4]+	289.93857	158.5
[M+K]+	310.86791	133.9
[M+H-H2O]+	254.90201	146.4
[M+HCOO]-	316.90295	153.5
[M+CH3COO]-	330.91860	199.9
[M+Na-2H]-	292.87942	144.3
[M]+	271.90420	173.6
[M]-	271.90530	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe