CID 45055007

4-(2-(anilinocarbothioyl)carbohydrazonoyl)phenyl 2-fluorobenzoate

Structural Information

Molecular Formula
C21H16FN3O2S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C21H16FN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h1-14H,(H2,24,25,28)/b23-14+
InChIKey
FSNHBDVNZUNVEP-OEAKJJBVSA-N
Compound name
[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.09473 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.10201 191.0
[M+Na]+ 416.08395 196.0
[M-H]- 392.08745 200.0
[M+NH4]+ 411.12855 201.6
[M+K]+ 432.05789 189.6
[M+H-H2O]+ 376.09199 179.7
[M+HCOO]- 438.09293 211.4
[M+CH3COO]- 452.10858 225.7
[M+Na-2H]- 414.06940 193.4
[M]+ 393.09418 190.7
[M]- 393.09528 190.7
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.