PubChemLite - Ac1lyn5j (C24H16Cl2N2O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)/C=C\2/C(=O)N3C4=CC=CC=C4N=C3S2)Cl)OCC5=CC=CC=C5Cl

InChI

InChI=1S/C24H16Cl2N2O3S/c1-30-20-11-14(10-17(26)22(20)31-13-15-6-2-3-7-16(15)25)12-21-23(29)28-19-9-5-4-8-18(19)27-24(28)32-21/h2-12H,13H2,1H3/b21-12-

InChIKey

XVWMZNQONXJLLK-MTJSOVHGSA-N

Compound name

(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-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]+	483.03316	215.2
[M+Na]+	505.01510	230.7
[M-H]-	481.01860	226.2
[M+NH4]+	500.05970	228.7
[M+K]+	520.98904	222.0
[M+H-H2O]+	465.02314	207.7
[M+HCOO]-	527.02408	225.0
[M+CH3COO]-	541.03973	226.0
[M+Na-2H]-	503.00055	213.2
[M]+	482.02533	229.4
[M]-	482.02643	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.03316

215.2

[M+Na]+

505.01510

230.7

[M-H]-

481.01860

226.2

[M+NH4]+

500.05970

228.7

[M+K]+

520.98904

222.0

[M+H-H2O]+

465.02314

207.7

[M+HCOO]-

527.02408

225.0

[M+CH3COO]-

541.03973

226.0

[M+Na-2H]-

503.00055

213.2

[M]+

482.02533

229.4

[M]-

482.02643

229.4

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

Ac1lyn5j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe