CID 69204849

Methyl 7-bromobenzo[d][1,3]dioxole-4-carboxylate

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C2C(=C(C=C1)Br)OCO2

InChI

InChI=1S/C9H7BrO4/c1-12-9(11)5-2-3-6(10)8-7(5)13-4-14-8/h2-3H,4H2,1H3

InChIKey

KDIHRXOURWWATM-UHFFFAOYSA-N

Compound name

methyl 7-bromo-1,3-benzodioxole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 257.95276 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]+	258.960036	147.9
[M+Na]+	280.941978	160.3
[M-H]-	256.945484	156.6
[M+NH4]+	275.986583	168.8
[M+K]+	296.915918	153.2
[M+H-H2O]+	240.950020	148.9
[M+HCOO]-	302.950961	167.3
[M+CH3COO]-	316.966611	189.2
[M+Na-2H]-	278.927426	155.5
[M]+	257.95221142	170.5
[M]-	257.95330858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe