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 196.8
[M+Na]+ 422.15087 200.0
[M-H]- 398.15437 203.6
[M+NH4]+ 417.19547 207.6
[M+K]+ 438.12481 195.2
[M+H-H2O]+ 382.15891 186.6
[M+HCOO]- 444.15985 217.0
[M+CH3COO]- 458.17550 229.2
[M+Na-2H]- 420.13632 197.1
[M]+ 399.16110 201.3
[M]- 399.16220 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.