CID 9558464

4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 2-fluorobenzoate

Structural Information

Molecular Formula
C22H18FN3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H18FN3O2S/c1-15-5-4-6-17(13-15)25-22(29)26-24-14-16-9-11-18(12-10-16)28-21(27)19-7-2-3-8-20(19)23/h2-14H,1H3,(H2,25,26,29)/b24-14+
InChIKey
LOTGGDGZEGHLRF-ZVHZXABRSA-N
Compound name
[4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.11038 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11766 196.0
[M+Na]+ 430.09960 201.4
[M-H]- 406.10310 205.2
[M+NH4]+ 425.14420 206.3
[M+K]+ 446.07354 194.9
[M+H-H2O]+ 390.10764 184.6
[M+HCOO]- 452.10858 216.0
[M+CH3COO]- 466.12423 229.9
[M+Na-2H]- 428.08505 197.1
[M]+ 407.10983 196.4
[M]- 407.11093 196.4
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.