CID 12099905

458550-44-2

Structural Information

Molecular Formula

C₁₅H₁₄BrNO₂

SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=CC=C(C=C2)Br

InChI

InChI=1S/C15H14BrNO2/c1-2-19-15(18)11-3-7-13(8-4-11)17-14-9-5-12(16)6-10-14/h3-10,17H,2H2,1H3

InChIKey

QMUHHIBJFDNROZ-UHFFFAOYSA-N

Compound name

ethyl 4-(4-bromoanilino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 319.02078 Da
Monoisotopic Mass: 5.1
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]+	320.02806	164.7
[M+Na]+	342.01000	174.3
[M-H]-	318.01350	173.6
[M+NH4]+	337.05460	182.2
[M+K]+	357.98394	162.7
[M+H-H2O]+	302.01804	162.8
[M+HCOO]-	364.01898	186.5
[M+CH3COO]-	378.03463	204.5
[M+Na-2H]-	339.99545	170.5
[M]+	319.02023	184.0
[M]-	319.02133	184.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe