CID 5412185

Ethyl 3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate

Structural Information

Molecular Formula

C₁₂H₁₁BrN₂O₂

SMILES

CCOC(=O)/C(=C/NC1=CC=C(C=C1)Br)/C#N

InChI

InChI=1S/C12H11BrN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+

InChIKey

CERDTJDPHMXSTI-CMDGGOBGSA-N

Compound name

ethyl (E)-3-(4-bromoanilino)-2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 294.0004 Da
Monoisotopic Mass: 3.4
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]+	295.007676	157.5
[M+Na]+	316.989618	168.7
[M-H]-	292.993124	161.4
[M+NH4]+	312.034223	174.0
[M+K]+	332.963558	156.8
[M+H-H2O]+	276.997660	149.3
[M+HCOO]-	338.998601	176.9
[M+CH3COO]-	353.014251	209.6
[M+Na-2H]-	314.975066	161.6
[M]+	293.99985142	169.5
[M]-	294.00094858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe