CID 12954764

2,5-dibromopentanoic acid

Structural Information

Molecular Formula

C₅H₈Br₂O₂

SMILES

C(CC(C(=O)O)Br)CBr

InChI

InChI=1S/C5H8Br2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3H2,(H,8,9)

InChIKey

JDAVNLLRFXIKKD-UHFFFAOYSA-N

Compound name

2,5-dibromopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 257.8891 Da
Monoisotopic Mass: 2.1
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]+	258.89638	135.8
[M+Na]+	280.87832	145.6
[M-H]-	256.88182	138.8
[M+NH4]+	275.92292	155.4
[M+K]+	296.85226	130.3
[M+H-H2O]+	240.88636	143.6
[M+HCOO]-	302.88730	149.7
[M+CH3COO]-	316.90295	196.1
[M+Na-2H]-	278.86377	141.3
[M]+	257.88855	169.0
[M]-	257.88965	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe