CID 9664074

4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 2-fluorobenzoate

Structural Information

Molecular Formula
C17H16FN3O2S
SMILES
CCNC(=S)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2F
InChI
InChI=1S/C17H16FN3O2S/c1-2-19-17(24)21-20-11-12-7-9-13(10-8-12)23-16(22)14-5-3-4-6-15(14)18/h3-11H,2H2,1H3,(H2,19,21,24)/b20-11+
InChIKey
XYMUHOUVDIBXKQ-RGVLZGJSSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.09473 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10201 178.9
[M+Na]+ 368.08395 184.2
[M-H]- 344.08745 185.1
[M+NH4]+ 363.12855 192.1
[M+K]+ 384.05789 179.2
[M+H-H2O]+ 328.09199 168.8
[M+HCOO]- 390.09293 199.2
[M+CH3COO]- 404.10858 217.9
[M+Na-2H]- 366.06940 180.4
[M]+ 345.09418 179.7
[M]- 345.09528 179.7
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.