CID 9677484

4-(2-((4-fluoroanilino)carbothioyl)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C21H14Cl2FN3O2S
SMILES
C1=CC(=CC=C1/C=N/NC(=S)NC2=CC=C(C=C2)F)OC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H14Cl2FN3O2S/c22-14-3-10-18(19(23)11-14)20(28)29-17-8-1-13(2-9-17)12-25-27-21(30)26-16-6-4-15(24)5-7-16/h1-12H,(H2,26,27,30)/b25-12+
InChIKey
JFLRSJXQKVGBPO-BRJLIKDPSA-N
Compound name
[4-[(E)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.01678 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.02406 203.3
[M+Na]+ 484.00600 211.0
[M-H]- 460.00950 212.3
[M+NH4]+ 479.05060 213.4
[M+K]+ 499.97994 202.6
[M+H-H2O]+ 444.01404 194.3
[M+HCOO]- 506.01498 214.4
[M+CH3COO]- 520.03063 235.2
[M+Na-2H]- 481.99145 203.3
[M]+ 461.01623 208.1
[M]- 461.01733 208.1
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.