CID 12531340

51572-54-4

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

COC(=O)C1(CCCC1)Br

InChI

InChI=1S/C7H11BrO2/c1-10-6(9)7(8)4-2-3-5-7/h2-5H2,1H3

InChIKey

YGWINKVROAENAL-UHFFFAOYSA-N

Compound name

methyl 1-bromocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 205.99425 Da
Monoisotopic Mass: 2.0
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]+	207.00153	139.4
[M+Na]+	228.98347	149.9
[M-H]-	204.98697	145.5
[M+NH4]+	224.02807	165.2
[M+K]+	244.95741	140.9
[M+H-H2O]+	188.99151	141.0
[M+HCOO]-	250.99245	159.6
[M+CH3COO]-	265.00810	179.8
[M+Na-2H]-	226.96892	145.2
[M]+	205.99370	156.8
[M]-	205.99480	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe