CID 57842776

943743-18-8

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₄

SMILES

CC(C)(C)OC(=O)N(CC1=CC=C(C=C1)Br)CC(=O)O

InChI

InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(9-12(17)18)8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,18)

InChIKey

GNCKMEQYGJDVCP-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 343.04193 Da
Monoisotopic Mass: 2.9
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	170.9
[M+Na]+	366.031148	179.1
[M-H]-	342.034654	176.6
[M+NH4]+	361.075753	187.6
[M+K]+	382.005088	169.5
[M+H-H2O]+	326.039190	169.5
[M+HCOO]-	388.040131	188.9
[M+CH3COO]-	402.055781	208.5
[M+Na-2H]-	364.016596	174.2
[M]+	343.04138142	192.0
[M]-	343.04247858	192.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe