CID 163371501

Methyl 4-bromo-2-(1-cyanocyclopropyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₂

SMILES

COC(=O)C1=C(C=C(C=C1)Br)C2(CC2)C#N

InChI

InChI=1S/C12H10BrNO2/c1-16-11(15)9-3-2-8(13)6-10(9)12(7-14)4-5-12/h2-3,6H,4-5H2,1H3

InChIKey

QYWSKPQYWDTTIL-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-(1-cyanocyclopropyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 278.9895 Da
Monoisotopic Mass: 2.5
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]+	279.996776	152.8
[M+Na]+	301.978718	172.2
[M-H]-	277.982224	162.7
[M+NH4]+	297.023323	169.9
[M+K]+	317.952658	157.6
[M+H-H2O]+	261.986760	149.0
[M+HCOO]-	323.987701	174.1
[M+CH3COO]-	338.003351	207.6
[M+Na-2H]-	299.964166	160.1
[M]+	278.98895142	169.8
[M]-	278.99004858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe