CID 9612346

4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 4-butoxybenzoate

Structural Information

Molecular Formula
C21H25N3O3S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NCC
InChI
InChI=1S/C21H25N3O3S/c1-3-5-14-26-18-12-8-17(9-13-18)20(25)27-19-10-6-16(7-11-19)15-23-24-21(28)22-4-2/h6-13,15H,3-5,14H2,1-2H3,(H2,22,24,28)/b23-15+
InChIKey
ZMEKVSDCYIUXJY-HZHRSRAPSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.16165 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16893 196.6
[M+Na]+ 422.15087 205.8
[M+NH4]+ 417.19547 202.3
[M+K]+ 438.12481 196.7
[M-H]- 398.15437 201.1
[M+Na-2H]- 420.13632 202.9
[M]+ 399.16110 199.3
[M]- 399.16220 199.3
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.