PubChemLite - Ccg-63802 (C26H18N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)OC2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C(\C#N)/C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3/b18-14+

InChIKey

VFSVKVQMZDJFQX-NBVRZTHBSA-N

Compound name

(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

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]+	451.12233	218.5
[M+Na]+	473.10427	232.1
[M-H]-	449.10777	224.0
[M+NH4]+	468.14887	226.1
[M+K]+	489.07821	220.3
[M+H-H2O]+	433.11231	201.3
[M+HCOO]-	495.11325	228.5
[M+CH3COO]-	509.12890	225.2
[M+Na-2H]-	471.08972	217.3
[M]+	450.11450	218.6
[M]-	450.11560	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12233

218.5

[M+Na]+

473.10427

232.1

[M-H]-

449.10777

224.0

[M+NH4]+

468.14887

226.1

[M+K]+

489.07821

220.3

[M+H-H2O]+

433.11231

201.3

[M+HCOO]-

495.11325

228.5

[M+CH3COO]-

509.12890

225.2

[M+Na-2H]-

471.08972

217.3

[M]+

450.11450

218.6

[M]-

450.11560

218.6

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

Ccg-63802

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe