CID 136181701

129604-78-0

Structural Information

Molecular Formula

C₂₅H₂₆ClN₃O₂

SMILES

CCN(CC)C1=CC(=C(C=C1)N=C2C=C(C(=O)C(=C2C)Cl)NC(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C25H26ClN3O2/c1-5-29(6-2)19-12-13-20(16(3)14-19)27-21-15-22(24(30)23(26)17(21)4)28-25(31)18-10-8-7-9-11-18/h7-15H,5-6H2,1-4H3,(H,28,31)

InChIKey

CXQLLORSESKKFJ-UHFFFAOYSA-N

Compound name

N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 435.17136 Da
Monoisotopic Mass: 5.3
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]+	436.178636	209.6
[M+Na]+	458.160578	216.3
[M-H]-	434.164084	221.7
[M+NH4]+	453.205183	220.6
[M+K]+	474.134518	210.6
[M+H-H2O]+	418.168620	199.4
[M+HCOO]-	480.169561	230.4
[M+CH3COO]-	494.185211	243.9
[M+Na-2H]-	456.146026	208.1
[M]+	435.17081142	214.3
[M]-	435.17190858	214.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe