CID 9650087

4-(2-(aminocarbothioyl)carbohydrazonoyl)-2-ethoxyphenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C17H15Cl2N3O3S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)N)OC(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H15Cl2N3O3S/c1-2-24-15-7-10(9-21-22-17(20)26)3-6-14(15)25-16(23)12-5-4-11(18)8-13(12)19/h3-9H,2H2,1H3,(H3,20,22,26)/b21-9+
InChIKey
AABVSYKHNFSGOL-ZVBGSRNCSA-N
Compound name
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.02112 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.02840 191.9
[M+Na]+ 434.01034 199.5
[M-H]- 410.01384 199.2
[M+NH4]+ 429.05494 204.2
[M+K]+ 449.98428 192.9
[M+H-H2O]+ 394.01838 185.4
[M+HCOO]- 456.01932 203.5
[M+CH3COO]- 470.03497 227.4
[M+Na-2H]- 431.99579 190.8
[M]+ 411.02057 198.7
[M]- 411.02167 198.7
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.