CID 131147929

2534-71-6

Structural Information

Molecular Formula

C₈H₁₁BrO₂

SMILES

C1C[C@H]2C[C@@H]1C[C@@]2(C(=O)O)Br

InChI

InChI=1S/C8H11BrO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4H2,(H,10,11)/t5-,6+,8-/m1/s1

InChIKey

GBZKOYYSXRCYTK-GKROBHDKSA-N

Compound name

(1S,2R,4R)-2-bromobicyclo[2.2.1]heptane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.99425 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]+	219.001526	147.8
[M+Na]+	240.983468	158.9
[M-H]-	216.986974	152.2
[M+NH4]+	236.028073	175.7
[M+K]+	256.957408	148.6
[M+H-H2O]+	200.991510	150.4
[M+HCOO]-	262.992451	165.2
[M+CH3COO]-	277.008101	181.3
[M+Na-2H]-	238.968916	152.2
[M]+	217.99370142	164.0
[M]-	217.99479858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.