CID 20838642

Benzmalecene

Structural Information

Molecular Formula

C₂₀H₁₉Cl₂NO₃

SMILES

CC(C(CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)NC(=O)/C=C\C(=O)O

InChI

InChI=1S/C20H19Cl2NO3/c1-13(23-19(24)10-11-20(25)26)18(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-11,13,18H,12H2,1H3,(H,23,24)(H,25,26)/b11-10-

InChIKey

NKPCAAMLVDTZOB-KHPPLWFESA-N

Compound name

(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 1
Patents: 391.0742 Da
Monoisotopic Mass: 4.7
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]+	392.081476	188.1
[M+Na]+	414.063418	193.6
[M-H]-	390.066924	192.4
[M+NH4]+	409.108023	199.6
[M+K]+	430.037358	186.6
[M+H-H2O]+	374.071460	182.0
[M+HCOO]-	436.072401	198.0
[M+CH3COO]-	450.088051	218.4
[M+Na-2H]-	412.048866	185.9
[M]+	391.07365142	191.2
[M]-	391.07474858	191.2

Literature stripe

literature stripe

Patent stripe

patents stripe