CID 129987693

6-bromospiro[3.3]heptane-2-carboxylic acid

Structural Information

Molecular Formula

C₈H₁₁BrO₂

SMILES

C1C(CC12CC(C2)Br)C(=O)O

InChI

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

InChIKey

MHDPHYWUYBMDQZ-UHFFFAOYSA-N

Compound name

2-bromospiro[3.3]heptane-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.99425 Da
Monoisotopic Mass: 1.7
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	122.1
[M+Na]+	240.983468	129.7
[M-H]-	216.986974	128.7
[M+NH4]+	236.028073	132.8
[M+K]+	256.957408	125.9
[M+H-H2O]+	200.991510	115.8
[M+HCOO]-	262.992451	137.3
[M+CH3COO]-	277.008101	194.3
[M+Na-2H]-	238.968916	128.8
[M]+	217.99370142	151.5
[M]-	217.99479858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe