PubChemLite - Nsc647264 (C25H30N4O3S)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=S)N)/C(CN1CCOCC1)C(C2=C(C3=CC=CC=C3OC2)O)C4=CC=CC=C4

InChI

InChI=1S/C25H30N4O3S/c1-17(27-28-25(26)33)20(15-29-11-13-31-14-12-29)23(18-7-3-2-4-8-18)21-16-32-22-10-6-5-9-19(22)24(21)30/h2-10,20,23,30H,11-16H2,1H3,(H3,26,28,33)/b27-17+

InChIKey

QSKCLVDZQVNOJR-WPWMEQJKSA-N

Compound name

[(E)-[4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea

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]+	467.21114	210.2
[M+Na]+	489.19308	209.4
[M-H]-	465.19658	217.3
[M+NH4]+	484.23768	213.2
[M+K]+	505.16702	206.6
[M+H-H2O]+	449.20112	199.6
[M+HCOO]-	511.20206	217.6
[M+CH3COO]-	525.21771	214.8
[M+Na-2H]-	487.17853	209.7
[M]+	466.20331	205.8
[M]-	466.20441	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.21114

210.2

[M+Na]+

489.19308

209.4

[M-H]-

465.19658

217.3

[M+NH4]+

484.23768

213.2

[M+K]+

505.16702

206.6

[M+H-H2O]+

449.20112

199.6

[M+HCOO]-

511.20206

217.6

[M+CH3COO]-

525.21771

214.8

[M+Na-2H]-

487.17853

209.7

[M]+

466.20331

205.8

[M]-

466.20441

205.8

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

Nsc647264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe