PubChemLite - Nsc693443 (C25H25Cl2NO3)

Structural Information

Molecular Formula

SMILES

CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)/C=C/C3=CC(=C(C=C3)Cl)Cl)/C1=O

InChI

InChI=1S/C25H25Cl2NO3/c1-28(2)16-20-5-3-4-19(25(20)30)14-17-6-10-21(11-7-17)31-24(29)13-9-18-8-12-22(26)23(27)15-18/h6-15,20H,3-5,16H2,1-2H3/b13-9+,19-14+

InChIKey

GVDVILCHMUMRCB-QZTGBSOPSA-N

Compound name

[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

Related CIDs

2D Structure

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]+	458.12843	209.5
[M+Na]+	480.11037	215.5
[M-H]-	456.11387	218.7
[M+NH4]+	475.15497	219.8
[M+K]+	496.08431	207.9
[M+H-H2O]+	440.11841	200.9
[M+HCOO]-	502.11935	219.5
[M+CH3COO]-	516.13500	235.2
[M+Na-2H]-	478.09582	205.1
[M]+	457.12060	212.7
[M]-	457.12170	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.12843

209.5

[M+Na]+

480.11037

215.5

[M-H]-

456.11387

218.7

[M+NH4]+

475.15497

219.8

[M+K]+

496.08431

207.9

[M+H-H2O]+

440.11841

200.9

[M+HCOO]-

502.11935

219.5

[M+CH3COO]-

516.13500

235.2

[M+Na-2H]-

478.09582

205.1

[M]+

457.12060

212.7

[M]-

457.12170

212.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc693443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe