CID 135747238

3-ethoxy-4-hydroxybenzaldehyde n-(4-fluorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H16FN3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=C(C=C2)F)O
InChI
InChI=1S/C16H16FN3O2S/c1-2-22-15-9-11(3-8-14(15)21)10-18-20-16(23)19-13-6-4-12(17)5-7-13/h3-10,21H,2H2,1H3,(H2,19,20,23)/b18-10+
InChIKey
TXENADAVLFYPIM-VCHYOVAHSA-N
Compound name
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.09473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10201 174.1
[M+Na]+ 356.08395 180.3
[M-H]- 332.08745 179.4
[M+NH4]+ 351.12855 187.5
[M+K]+ 372.05789 174.6
[M+H-H2O]+ 316.09199 164.5
[M+HCOO]- 378.09293 194.1
[M+CH3COO]- 392.10858 214.3
[M+Na-2H]- 354.06940 176.1
[M]+ 333.09418 174.5
[M]- 333.09528 174.5
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.