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]+ 400.168926 196.8
[M+Na]+ 422.150868 200.0
[M-H]- 398.154374 203.6
[M+NH4]+ 417.195473 207.6
[M+K]+ 438.124808 195.2
[M+H-H2O]+ 382.158910 186.6
[M+HCOO]- 444.159851 217.0
[M+CH3COO]- 458.175501 229.2
[M+Na-2H]- 420.136316 197.1
[M]+ 399.16110142 201.3
[M]- 399.16219858 201.3
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.