PubChemLite - 74796-91-1 (C31H23N5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2C4=NN=C(S4)CN(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H23N5OS/c37-30-26-18-10-11-19-27(26)32-28(21-20-23-12-4-1-5-13-23)36(30)31-34-33-29(38-31)22-35(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H,22H2/b21-20+

InChIKey

WYZJISGSCYROFA-QZQOTICOSA-N

Compound name

3-[5-[(N-phenylanilino)methyl]-1,3,4-thiadiazol-2-yl]-2-[(E)-2-phenylethenyl]quinazolin-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]+	514.16963	224.1
[M+Na]+	536.15157	233.0
[M-H]-	512.15507	236.6
[M+NH4]+	531.19617	227.2
[M+K]+	552.12551	222.3
[M+H-H2O]+	496.15961	210.1
[M+HCOO]-	558.16055	239.6
[M+CH3COO]-	572.17620	231.1
[M+Na-2H]-	534.13702	226.2
[M]+	513.16180	227.1
[M]-	513.16290	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.16963

224.1

[M+Na]+

536.15157

233.0

[M-H]-

512.15507

236.6

[M+NH4]+

531.19617

227.2

[M+K]+

552.12551

222.3

[M+H-H2O]+

496.15961

210.1

[M+HCOO]-

558.16055

239.6

[M+CH3COO]-

572.17620

231.1

[M+Na-2H]-

534.13702

226.2

[M]+

513.16180

227.1

[M]-

513.16290

227.1

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

74796-91-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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