PubChemLite - (e)-n,n'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide (C30H20N4O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)/C=C/C(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6S5

InChI

InChI=1S/C30H20N4O2S2/c35-27(31-21-13-9-19(10-14-21)29-33-23-5-1-3-7-25(23)37-29)17-18-28(36)32-22-15-11-20(12-16-22)30-34-24-6-2-4-8-26(24)38-30/h1-18H,(H,31,35)(H,32,36)/b18-17+

InChIKey

GJFVHOITIHWUSN-ISLYRVAYSA-N

Compound name

(E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide

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]+	533.11008	222.3
[M+Na]+	555.09202	232.0
[M-H]-	531.09552	235.2
[M+NH4]+	550.13662	230.9
[M+K]+	571.06596	223.0
[M+H-H2O]+	515.10006	214.6
[M+HCOO]-	577.10100	236.6
[M+CH3COO]-	591.11665	230.5
[M+Na-2H]-	553.07747	224.2
[M]+	532.10225	228.4
[M]-	532.10335	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11008

222.3

[M+Na]+

555.09202

232.0

[M-H]-

531.09552

235.2

[M+NH4]+

550.13662

230.9

[M+K]+

571.06596

223.0

[M+H-H2O]+

515.10006

214.6

[M+HCOO]-

577.10100

236.6

[M+CH3COO]-

591.11665

230.5

[M+Na-2H]-

553.07747

224.2

[M]+

532.10225

228.4

[M]-

532.10335

228.4

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

(e)-n,n'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe