PubChemLite - Nsc638414 (C25H30Cl2N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30Cl2N2O4/c1-6-7-8-9-10-17(15-11-18(24(30)28-2)22(32-4)20(26)13-15)16-12-19(25(31)29-3)23(33-5)21(27)14-16/h10-14H,6-9H2,1-5H3,(H,28,30)(H,29,31)

InChIKey

KLQRHNKOSLLMHU-UHFFFAOYSA-N

Compound name

3-chloro-5-[1-[3-chloro-4-methoxy-5-(methylcarbamoyl)phenyl]hept-1-enyl]-2-methoxy-N-methylbenzamide

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]+	493.16554	218.3
[M+Na]+	515.14748	224.8
[M-H]-	491.15098	224.3
[M+NH4]+	510.19208	227.3
[M+K]+	531.12142	218.5
[M+H-H2O]+	475.15552	211.2
[M+HCOO]-	537.15646	230.1
[M+CH3COO]-	551.17211	245.8
[M+Na-2H]-	513.13293	212.8
[M]+	492.15771	227.7
[M]-	492.15881	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.16554

218.3

[M+Na]+

515.14748

224.8

[M-H]-

491.15098

224.3

[M+NH4]+

510.19208

227.3

[M+K]+

531.12142

218.5

[M+H-H2O]+

475.15552

211.2

[M+HCOO]-

537.15646

230.1

[M+CH3COO]-

551.17211

245.8

[M+Na-2H]-

513.13293

212.8

[M]+

492.15771

227.7

[M]-

492.15881

227.7

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

Nsc638414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe