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]+ 346.102006 178.9
[M+Na]+ 368.083948 184.2
[M-H]- 344.087454 185.1
[M+NH4]+ 363.128553 192.1
[M+K]+ 384.057888 179.2
[M+H-H2O]+ 328.091990 168.8
[M+HCOO]- 390.092931 199.2
[M+CH3COO]- 404.108581 217.9
[M+Na-2H]- 366.069396 180.4
[M]+ 345.09418142 179.7
[M]- 345.09527858 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.