PubChemLite - 4-pyridinecarboxylic acid, [(1e)-1-[4-[[[(4-ethoxyphenyl)amino]thioxomethyl]amino]phenyl]ethylidene]hydrazide (C23H23N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)/C(=N/NC(=O)C3=CC=NC=C3)/C

InChI

InChI=1S/C23H23N5O2S/c1-3-30-21-10-8-20(9-11-21)26-23(31)25-19-6-4-17(5-7-19)16(2)27-28-22(29)18-12-14-24-15-13-18/h4-15H,3H2,1-2H3,(H,28,29)(H2,25,26,31)/b27-16+

InChIKey

MRCDPYGKADMZPO-JVWAILMASA-N

Compound name

N-[(E)-1-[4-[(4-ethoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]pyridine-4-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]+	434.16454	202.6
[M+Na]+	456.14648	205.3
[M-H]-	432.14998	211.3
[M+NH4]+	451.19108	209.8
[M+K]+	472.12042	199.6
[M+H-H2O]+	416.15452	191.1
[M+HCOO]-	478.15546	222.1
[M+CH3COO]-	492.17111	237.7
[M+Na-2H]-	454.13193	205.0
[M]+	433.15671	203.2
[M]-	433.15781	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.16454

202.6

[M+Na]+

456.14648

205.3

[M-H]-

432.14998

211.3

[M+NH4]+

451.19108

209.8

[M+K]+

472.12042

199.6

[M+H-H2O]+

416.15452

191.1

[M+HCOO]-

478.15546

222.1

[M+CH3COO]-

492.17111

237.7

[M+Na-2H]-

454.13193

205.0

[M]+

433.15671

203.2

[M]-

433.15781

203.2

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

4-pyridinecarboxylic acid, [(1e)-1-[4-[[[(4-ethoxyphenyl)amino]thioxomethyl]amino]phenyl]ethylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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