CID 58404555

1311312-00-1

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

COC(=O)C1CCC(C1)Br

InChI

InChI=1S/C7H11BrO2/c1-10-7(9)5-2-3-6(8)4-5/h5-6H,2-4H2,1H3

InChIKey

NBNSTTSIQITBMQ-UHFFFAOYSA-N

Compound name

methyl 3-bromocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 205.99425 Da
Monoisotopic Mass: 1.8
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]+	207.001526	140.6
[M+Na]+	228.983468	151.1
[M-H]-	204.986974	146.6
[M+NH4]+	224.028073	164.8
[M+K]+	244.957408	141.9
[M+H-H2O]+	188.991510	141.3
[M+HCOO]-	250.992451	160.8
[M+CH3COO]-	265.008101	181.3
[M+Na-2H]-	226.968916	144.6
[M]+	205.99370142	157.9
[M]-	205.99479858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe