CID 77279854

Methyl 2-(3-bromocyclopentyl)acetate

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

COC(=O)CC1CCC(C1)Br

InChI

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

InChIKey

DNUOGDFFYJRREC-UHFFFAOYSA-N

Compound name

methyl 2-(3-bromocyclopentyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.00989 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]+	221.01717	145.3
[M+Na]+	242.99911	155.4
[M-H]-	219.00261	151.1
[M+NH4]+	238.04371	168.9
[M+K]+	258.97305	145.9
[M+H-H2O]+	203.00715	145.8
[M+HCOO]-	265.00809	165.1
[M+CH3COO]-	279.02374	184.1
[M+Na-2H]-	240.98456	148.7
[M]+	220.00934	162.9
[M]-	220.01044	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe