PubChemLite - Nsc723396 (C24H19N5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC(=S)NCCNC2=CC(=O)C3=NC4=CC=CC=C4C5=C3C2=NC=C5

InChI

InChI=1S/C24H19N5OS/c30-20-14-19(25-12-13-27-24(31)28-15-6-2-1-3-7-15)22-21-17(10-11-26-22)16-8-4-5-9-18(16)29-23(20)21/h1-11,14,25H,12-13H2,(H2,27,28,31)

InChIKey

YHTZRIOZBJKOIY-UHFFFAOYSA-N

Compound name

1-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]-3-phenylthiourea

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]+	426.13832	192.9
[M+Na]+	448.12026	200.3
[M-H]-	424.12376	198.1
[M+NH4]+	443.16486	202.7
[M+K]+	464.09420	191.9
[M+H-H2O]+	408.12830	182.3
[M+HCOO]-	470.12924	207.9
[M+CH3COO]-	484.14489	200.9
[M+Na-2H]-	446.10571	203.0
[M]+	425.13049	195.7
[M]-	425.13159	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.13832

192.9

[M+Na]+

448.12026

200.3

[M-H]-

424.12376

198.1

[M+NH4]+

443.16486

202.7

[M+K]+

464.09420

191.9

[M+H-H2O]+

408.12830

182.3

[M+HCOO]-

470.12924

207.9

[M+CH3COO]-

484.14489

200.9

[M+Na-2H]-

446.10571

203.0

[M]+

425.13049

195.7

[M]-

425.13159

195.7

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

Nsc723396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe