CID 13815455

113428-54-9

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

COC(=O)[C@@H]1CCC[C@H]1CBr

InChI

InChI=1S/C8H13BrO2/c1-11-8(10)7-4-2-3-6(7)5-9/h6-7H,2-5H2,1H3/t6-,7+/m0/s1

InChIKey

ZYQMLCWBZOUOIA-NKWVEPMBSA-N

Compound name

cis-methyl (1R,2R)-2-(bromomethyl)cyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.00989 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]+	221.017166	145.3
[M+Na]+	242.999108	155.4
[M-H]-	219.002614	151.1
[M+NH4]+	238.043713	168.9
[M+K]+	258.973048	145.9
[M+H-H2O]+	203.007150	145.8
[M+HCOO]-	265.008091	165.1
[M+CH3COO]-	279.023741	184.1
[M+Na-2H]-	240.984556	148.7
[M]+	220.00934142	162.9
[M]-	220.01043858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.