CID 21285841

Methyl 2-bromocyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

COC(=O)C1CCCCC1Br

InChI

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

InChIKey

YELQVABYWILRBW-UHFFFAOYSA-N

Compound name

methyl 2-bromocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 220.00989 Da
Monoisotopic Mass: 2.3
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	141.8
[M+Na]+	242.99911	150.8
[M-H]-	219.00261	147.4
[M+NH4]+	238.04371	163.7
[M+K]+	258.97305	141.4
[M+H-H2O]+	203.00715	142.3
[M+HCOO]-	265.00809	159.6
[M+CH3COO]-	279.02374	184.3
[M+Na-2H]-	240.98456	146.6
[M]+	220.00934	157.5
[M]-	220.01044	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe