CID 3587084

(4-bromo-2-isopropylanilino)acetic acid

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CC(C)C1=C(C=CC(=C1)Br)NCC(=O)O

InChI

InChI=1S/C11H14BrNO2/c1-7(2)9-5-8(12)3-4-10(9)13-6-11(14)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)

InChIKey

CLLLMXROYIJRFO-UHFFFAOYSA-N

Compound name

2-(4-bromo-2-propan-2-ylanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.02078 Da
Monoisotopic Mass: 3.3
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]+	272.028056	153.5
[M+Na]+	294.009998	163.0
[M-H]-	270.013504	158.3
[M+NH4]+	289.054603	172.5
[M+K]+	309.983938	151.6
[M+H-H2O]+	254.018040	152.6
[M+HCOO]-	316.018981	172.8
[M+CH3COO]-	330.034631	196.5
[M+Na-2H]-	291.995446	157.3
[M]+	271.02023142	171.4
[M]-	271.02132858	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.