PubChemLite - Nsc640068 (C27H34Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)N(C)C)C2=CC(=C(C(=C2)Cl)OC)C(=O)N(C)C

InChI

InChI=1S/C27H34Cl2N2O4/c1-8-9-10-11-12-19(17-13-20(26(32)30(2)3)24(34-6)22(28)15-17)18-14-21(27(33)31(4)5)25(35-7)23(29)16-18/h12-16H,8-11H2,1-7H3

InChIKey

WJLOQNPINJLWDQ-UHFFFAOYSA-N

Compound name

3-chloro-5-[1-[3-chloro-5-(dimethylcarbamoyl)-4-methoxyphenyl]hept-1-enyl]-2-methoxy-N,N-dimethylbenzamide

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]+	521.19688	224.9
[M+Na]+	543.17882	230.9
[M-H]-	519.18232	233.4
[M+NH4]+	538.22342	234.0
[M+K]+	559.15276	226.8
[M+H-H2O]+	503.18686	217.3
[M+HCOO]-	565.18780	237.1
[M+CH3COO]-	579.20345	257.4
[M+Na-2H]-	541.16427	217.3
[M]+	520.18905	237.6
[M]-	520.19015	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19688

224.9

[M+Na]+

543.17882

230.9

[M-H]-

519.18232

233.4

[M+NH4]+

538.22342

234.0

[M+K]+

559.15276

226.8

[M+H-H2O]+

503.18686

217.3

[M+HCOO]-

565.18780

237.1

[M+CH3COO]-

579.20345

257.4

[M+Na-2H]-

541.16427

217.3

[M]+

520.18905

237.6

[M]-

520.19015

237.6

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

Nsc640068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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