PubChemLite - 103687-06-5 (C32H26ClN5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N=C2N(C(=O)CS2)CC3=NC4=CC=CC=C4NC(=C5C=C(C=CC5=N3)Cl)C6=CC=CC=C6

InChI

InChI=1S/C32H26ClN5O2S/c1-2-40-24-15-13-23(14-16-24)34-32-38(30(39)20-41-32)19-29-35-26-17-12-22(33)18-25(26)31(21-8-4-3-5-9-21)37-28-11-7-6-10-27(28)36-29/h3-18,37H,2,19-20H2,1H3

InChIKey

PKDPLQHDGUHIIQ-UHFFFAOYSA-N

Compound name

3-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-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]+	580.15688	227.0
[M+Na]+	602.13882	219.3
[M-H]-	578.14232	222.9
[M+NH4]+	597.18342	223.0
[M+K]+	618.11276	220.8
[M+H-H2O]+	562.14686	214.5
[M+HCOO]-	624.14780	223.0
[M+CH3COO]-	638.16345	223.0
[M+Na-2H]-	600.12427	222.5
[M]+	579.14905	222.8
[M]-	579.15015	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.15688

227.0

[M+Na]+

602.13882

219.3

[M-H]-

578.14232

222.9

[M+NH4]+

597.18342

223.0

[M+K]+

618.11276

220.8

[M+H-H2O]+

562.14686

214.5

[M+HCOO]-

624.14780

223.0

[M+CH3COO]-

638.16345

223.0

[M+Na-2H]-

600.12427

222.5

[M]+

579.14905

222.8

[M]-

579.15015

222.8

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

103687-06-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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