CID 97182265

903562-13-0

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₄

SMILES

CC(C)(C(=O)OCN1C(=O)C2=CC=CC=C2C1=O)Br

InChI

InChI=1S/C13H12BrNO4/c1-13(2,14)12(18)19-7-15-10(16)8-5-3-4-6-9(8)11(15)17/h3-6H,7H2,1-2H3

InChIKey

AIPGWKMNUNTLCB-UHFFFAOYSA-N

Compound name

(1,3-dioxoisoindol-2-yl)methyl 2-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 324.99496 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]+	326.002236	165.2
[M+Na]+	347.984178	177.4
[M-H]-	323.987684	171.5
[M+NH4]+	343.028783	184.9
[M+K]+	363.958118	166.9
[M+H-H2O]+	307.992220	165.5
[M+HCOO]-	369.993161	182.8
[M+CH3COO]-	384.008811	202.5
[M+Na-2H]-	345.969626	169.8
[M]+	324.99441142	187.1
[M]-	324.99550858	187.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe