PubChemLite - Nsc650578 (C28H19N5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C\2/C(=O)N3C(S2)C(=C4NC5=CC=CC=C5N4)C(=C(C3=N)C#N)C6=CC=CC=C6

InChI

InChI=1S/C28H19N5OS/c29-16-19-23(18-11-5-2-6-12-18)24(26-31-20-13-7-8-14-21(20)32-26)28-33(25(19)30)27(34)22(35-28)15-17-9-3-1-4-10-17/h1-15,28,30-32H/b22-15-,30-25?

InChIKey

MKHUTLRYXBQPHB-VNBAYUTASA-N

Compound name

(2Z)-2-benzylidene-8-(1,3-dihydrobenzimidazol-2-ylidene)-5-imino-3-oxo-7-phenyl-8aH-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile

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]+	474.13832	223.7
[M+Na]+	496.12026	234.5
[M-H]-	472.12376	228.9
[M+NH4]+	491.16486	230.5
[M+K]+	512.09420	219.0
[M+H-H2O]+	456.12830	208.2
[M+HCOO]-	518.12924	228.7
[M+CH3COO]-	532.14489	227.9
[M+Na-2H]-	494.10571	217.5
[M]+	473.13049	212.8
[M]-	473.13159	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.13832

223.7

[M+Na]+

496.12026

234.5

[M-H]-

472.12376

228.9

[M+NH4]+

491.16486

230.5

[M+K]+

512.09420

219.0

[M+H-H2O]+

456.12830

208.2

[M+HCOO]-

518.12924

228.7

[M+CH3COO]-

532.14489

227.9

[M+Na-2H]-

494.10571

217.5

[M]+

473.13049

212.8

[M]-

473.13159

212.8

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

Nsc650578

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe