CID 15954208

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

Structural Information

Molecular Formula
C22H21N5O2S
SMILES
C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C22H21N5O2S/c1-15(26-27-21(28)17-11-13-23-14-12-17)16-3-5-18(6-4-16)24-22(30)25-19-7-9-20(29-2)10-8-19/h3-14H,1-2H3,(H,27,28)(H2,24,25,30)/b26-15+
InChIKey
DAPSFZLWTGIODI-CVKSISIWSA-N
Compound name
N-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.1416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.14888 198.5
[M+Na]+ 442.13082 201.7
[M-H]- 418.13432 207.4
[M+NH4]+ 437.17542 206.3
[M+K]+ 458.10476 196.2
[M+H-H2O]+ 402.13886 187.2
[M+HCOO]- 464.13980 218.4
[M+CH3COO]- 478.15545 234.8
[M+Na-2H]- 440.11627 201.4
[M]+ 419.14105 198.8
[M]- 419.14215 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.