CID 57443306

873372-30-6

Structural Information

Molecular Formula

C₁₂H₁₃BrO₂

SMILES

COC(=O)C1(CC1)C2=CC=C(C=C2)CBr

InChI

InChI=1S/C12H13BrO2/c1-15-11(14)12(6-7-12)10-4-2-9(8-13)3-5-10/h2-5H,6-8H2,1H3

InChIKey

LOXCTPDCGDIIIJ-UHFFFAOYSA-N

Compound name

methyl 1-[4-(bromomethyl)phenyl]cyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 268.0099 Da
Monoisotopic Mass: 2.6
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]+	269.017176	151.7
[M+Na]+	290.999118	164.4
[M-H]-	267.002624	161.8
[M+NH4]+	286.043723	169.3
[M+K]+	306.973058	154.2
[M+H-H2O]+	251.007160	152.0
[M+HCOO]-	313.008101	172.7
[M+CH3COO]-	327.023751	195.5
[M+Na-2H]-	288.984566	158.8
[M]+	268.00935142	173.7
[M]-	268.01044858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe