CID 17503

2-bromoheptanoic acid

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CCCCCC(C(=O)O)Br

InChI

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

InChIKey

NQRFAUVGDLHPGH-UHFFFAOYSA-N

Compound name

2-bromoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 288
Patents: 208.00989 Da
Monoisotopic Mass: 2.9
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	140.6
[M+Na]+	230.999108	150.2
[M-H]-	207.002614	142.1
[M+NH4]+	226.043713	162.3
[M+K]+	246.973048	140.0
[M+H-H2O]+	191.007150	141.1
[M+HCOO]-	253.008091	158.8
[M+CH3COO]-	267.023741	182.8
[M+Na-2H]-	228.984556	145.1
[M]+	208.00934142	159.4
[M]-	208.01043858	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe