CID 45026986

709665-73-6

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₄

SMILES

CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)Br)C(=O)OC

InChI

InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18)

InChIKey

WBOPTLASVNELEY-UHFFFAOYSA-N

Compound name

methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 343.04193 Da
Monoisotopic Mass: 3.2
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]+	344.049206	171.1
[M+Na]+	366.031148	179.4
[M-H]-	342.034654	176.9
[M+NH4]+	361.075753	187.9
[M+K]+	382.005088	169.8
[M+H-H2O]+	326.039190	169.7
[M+HCOO]-	388.040131	189.1
[M+CH3COO]-	402.055781	207.9
[M+Na-2H]-	364.016596	174.4
[M]+	343.04138142	192.1
[M]-	343.04247858	192.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe