CID 9682260

1-(2-((ethylamino)carbothioyl)carbohydrazonoyl)-2-naphthyl 2-chlorobenzoate

Structural Information

Molecular Formula
C21H18ClN3O2S
SMILES
CCNC(=S)N/N=C/C1=C(C=CC2=CC=CC=C21)OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H18ClN3O2S/c1-2-23-21(28)25-24-13-17-15-8-4-3-7-14(15)11-12-19(17)27-20(26)16-9-5-6-10-18(16)22/h3-13H,2H2,1H3,(H2,23,25,28)/b24-13+
InChIKey
JFJFNMUHEYGHAH-ZMOGYAJESA-N
Compound name
[1-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0808 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08808 195.0
[M+Na]+ 434.07002 201.5
[M-H]- 410.07352 203.3
[M+NH4]+ 429.11462 207.6
[M+K]+ 450.04396 194.5
[M+H-H2O]+ 394.07806 186.8
[M+HCOO]- 456.07900 210.5
[M+CH3COO]- 470.09465 229.5
[M+Na-2H]- 432.05547 197.9
[M]+ 411.08025 200.1
[M]- 411.08135 200.1
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.