PubChemLite - 5045-40-9 (C23H8Cl8N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1N=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)N2)N=C4C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)N4

InChI

InChI=1S/C23H8Cl8N4O2/c1-5-6(32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24)3-2-4-7(5)33-21-9-11(23(37)35-21)15(27)19(31)17(29)13(9)25/h2-4H,1H3,(H,32,34,36)(H,33,35,37)

InChIKey

WZSFTHVIIGGDOI-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-3-[2-methyl-3-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one

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]+	652.82283	250.4
[M+Na]+	674.80477	257.4
[M-H]-	650.80827	245.8
[M+NH4]+	669.84937	252.8
[M+K]+	690.77871	255.5
[M+H-H2O]+	634.81281	242.8
[M+HCOO]-	696.81375	230.5
[M+CH3COO]-	710.82940	248.7
[M+Na-2H]-	672.79022	234.9
[M]+	651.81500	244.3
[M]-	651.81610	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.82283

250.4

[M+Na]+

674.80477

257.4

[M-H]-

650.80827

245.8

[M+NH4]+

669.84937

252.8

[M+K]+

690.77871

255.5

[M+H-H2O]+

634.81281

242.8

[M+HCOO]-

696.81375

230.5

[M+CH3COO]-

710.82940

248.7

[M+Na-2H]-

672.79022

234.9

[M]+

651.81500

244.3

[M]-

651.81610

244.3

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

5045-40-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe