CID 121723

7-bromoheptanoic acid

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

C(CCCBr)CCC(=O)O

InChI

InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)

InChIKey

JLPQXFFMVVPIRW-UHFFFAOYSA-N

Compound name

7-bromoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 919
Patents: 208.00989 Da
Monoisotopic Mass: 1.0
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]+	209.01717	140.0
[M+Na]+	230.99911	149.8
[M-H]-	207.00261	141.4
[M+NH4]+	226.04371	161.7
[M+K]+	246.97305	139.2
[M+H-H2O]+	191.00715	140.4
[M+HCOO]-	253.00809	159.1
[M+CH3COO]-	267.02374	182.0
[M+Na-2H]-	228.98456	145.7
[M]+	208.00934	159.4
[M]-	208.01044	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe