PubChemLite - 40716-47-0 (C29H12Cl8N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)N2)N=NC4=CC=C(C=C4)N=C5C6=C(C(=C(C(=C6Cl)Cl)Cl)Cl)C(=O)N5

InChI

InChI=1S/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8H,1H3,(H,38,40,44)(H,39,41,45)

InChIKey

XSYQXXVSXOYVET-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-3-[4-[[2-methyl-4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]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]+	756.86025	271.8
[M+Na]+	778.84219	278.0
[M-H]-	754.84569	270.7
[M+NH4]+	773.88679	271.7
[M+K]+	794.81613	277.1
[M+H-H2O]+	738.85023	261.9
[M+HCOO]-	800.85117	255.3
[M+CH3COO]-	814.86682	269.2
[M+Na-2H]-	776.82764	256.9
[M]+	755.85242	268.7
[M]-	755.85352	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.86025

271.8

[M+Na]+

778.84219

278.0

[M-H]-

754.84569

270.7

[M+NH4]+

773.88679

271.7

[M+K]+

794.81613

277.1

[M+H-H2O]+

738.85023

261.9

[M+HCOO]-

800.85117

255.3

[M+CH3COO]-

814.86682

269.2

[M+Na-2H]-

776.82764

256.9

[M]+

755.85242

268.7

[M]-

755.85352

268.7

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

40716-47-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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