CID 9637882

1-(2-((cyclohexylamino)carbothioyl)carbohydrazonoyl)-2-naphthyl 4-ethoxybenzoate

Structural Information

Molecular Formula
C27H29N3O3S
SMILES
CCOC1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=S)NC4CCCCC4
InChI
InChI=1S/C27H29N3O3S/c1-2-32-22-15-12-20(13-16-22)26(31)33-25-17-14-19-8-6-7-11-23(19)24(25)18-28-30-27(34)29-21-9-4-3-5-10-21/h6-8,11-18,21H,2-5,9-10H2,1H3,(H2,29,30,34)/b28-18+
InChIKey
CUDAOVXNIPUNHH-MTDXEUNCSA-N
Compound name
[1-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.19296 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.20024 211.2
[M+Na]+ 498.18218 212.1
[M-H]- 474.18568 220.3
[M+NH4]+ 493.22678 219.0
[M+K]+ 514.15612 206.5
[M+H-H2O]+ 458.19022 200.1
[M+HCOO]- 520.19116 226.3
[M+CH3COO]- 534.20681 243.0
[M+Na-2H]- 496.16763 212.1
[M]+ 475.19241 210.3
[M]- 475.19351 210.3
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.