PubChemLite - Schembl6811683 (C28H31ClN4O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)OCCN4CCOCC4)Cl)OC

InChI

InChI=1S/C28H31ClN4O5S/c1-35-25-18-26(36-2)24(17-23(25)29)32-28(39)31-21-8-6-20(7-9-21)30-27(34)19-4-3-5-22(16-19)38-15-12-33-10-13-37-14-11-33/h3-9,16-18H,10-15H2,1-2H3,(H,30,34)(H2,31,32,39)

InChIKey

ANQWCAZRVHXKJX-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide

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]+	571.17763	233.5
[M+Na]+	593.15957	235.1
[M-H]-	569.16307	243.7
[M+NH4]+	588.20417	234.2
[M+K]+	609.13351	230.6
[M+H-H2O]+	553.16761	221.8
[M+HCOO]-	615.16855	242.2
[M+CH3COO]-	629.18420	256.6
[M+Na-2H]-	591.14502	232.3
[M]+	570.16980	237.7
[M]-	570.17090	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.17763

233.5

[M+Na]+

593.15957

235.1

[M-H]-

569.16307

243.7

[M+NH4]+

588.20417

234.2

[M+K]+

609.13351

230.6

[M+H-H2O]+

553.16761

221.8

[M+HCOO]-

615.16855

242.2

[M+CH3COO]-

629.18420

256.6

[M+Na-2H]-

591.14502

232.3

[M]+

570.16980

237.7

[M]-

570.17090

237.7

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

Schembl6811683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe