CID 9623348

3-(2-((4-fluoroanilino)carbothioyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C21H15ClFN3O2S
SMILES
C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)Cl)/C=N/NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C21H15ClFN3O2S/c22-16-6-4-15(5-7-16)20(27)28-19-3-1-2-14(12-19)13-24-26-21(29)25-18-10-8-17(23)9-11-18/h1-13H,(H2,25,26,29)/b24-13+
InChIKey
YVYBPIUTLHNFLL-ZMOGYAJESA-N
Compound name
[3-[(E)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.05576 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.06304 197.8
[M+Na]+ 450.04498 204.4
[M-H]- 426.04848 207.2
[M+NH4]+ 445.08958 208.4
[M+K]+ 466.01892 196.8
[M+H-H2O]+ 410.05302 187.7
[M+HCOO]- 472.05396 213.9
[M+CH3COO]- 486.06961 230.4
[M+Na-2H]- 448.03043 199.2
[M]+ 427.05521 200.6
[M]- 427.05631 200.6
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.