PubChemLite - Schembl6364503 (C25H23ClN4O3S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC=C(S3)C#N)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H23ClN4O3S2/c1-29(14-21(31)22-8-7-17(10-27)34-22)12-18-9-19-23(32)20(13-30(2)25(19)35-18)24(33)28-11-15-3-5-16(26)6-4-15/h3-9,13,21,31H,11-12,14H2,1-2H3,(H,28,33)

InChIKey

MRYDCVQMWAKLOM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-(5-cyanothiophen-2-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

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]+	527.09728	239.0
[M+Na]+	549.07922	250.0
[M-H]-	525.08272	247.4
[M+NH4]+	544.12382	248.4
[M+K]+	565.05316	241.5
[M+H-H2O]+	509.08726	226.2
[M+HCOO]-	571.08820	244.3
[M+CH3COO]-	585.10385	244.9
[M+Na-2H]-	547.06467	233.2
[M]+	526.08945	243.1
[M]-	526.09055	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.09728

239.0

[M+Na]+

549.07922

250.0

[M-H]-

525.08272

247.4

[M+NH4]+

544.12382

248.4

[M+K]+

565.05316

241.5

[M+H-H2O]+

509.08726

226.2

[M+HCOO]-

571.08820

244.3

[M+CH3COO]-

585.10385

244.9

[M+Na-2H]-

547.06467

233.2

[M]+

526.08945

243.1

[M]-

526.09055

243.1

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

Schembl6364503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe