CID 9636472

4-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)-2-meo-ph 4-butoxybenzoate

Structural Information

Molecular Formula
C26H26ClN3O4S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=S)NC3=CC(=CC=C3)Cl)OC
InChI
InChI=1S/C26H26ClN3O4S/c1-3-4-14-33-22-11-9-19(10-12-22)25(31)34-23-13-8-18(15-24(23)32-2)17-28-30-26(35)29-21-7-5-6-20(27)16-21/h5-13,15-17H,3-4,14H2,1-2H3,(H2,29,30,35)/b28-17+
InChIKey
UYKKDMUSDZIDIS-OGLMXYFKSA-N
Compound name
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.13327 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.14055 222.8
[M+Na]+ 534.12249 234.9
[M+NH4]+ 529.16709 228.5
[M+K]+ 550.09643 224.2
[M-H]- 510.12599 229.6
[M+Na-2H]- 532.10794 231.2
[M]+ 511.13272 227.1
[M]- 511.13382 227.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.