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 222.7
[M+Na]+ 534.12249 227.1
[M-H]- 510.12599 232.8
[M+NH4]+ 529.16709 229.8
[M+K]+ 550.09643 220.7
[M+H-H2O]+ 494.13053 212.3
[M+HCOO]- 556.13147 238.4
[M+CH3COO]- 570.14712 247.8
[M+Na-2H]- 532.10794 222.0
[M]+ 511.13272 231.0
[M]- 511.13382 231.0
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.