CID 45054853

4-[(4-chlorobenzyl)oxy]-3-ethoxybenzaldehyde n-(4-fluorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C23H21ClFN3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=C(C=C2)F)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H21ClFN3O2S/c1-2-29-22-13-17(5-12-21(22)30-15-16-3-6-18(24)7-4-16)14-26-28-23(31)27-20-10-8-19(25)9-11-20/h3-14H,2,15H2,1H3,(H2,27,28,31)/b26-14+
InChIKey
QFRVEDRXGUYKEV-VULFUBBASA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.1027 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.10998 206.9
[M+Na]+ 480.09192 213.4
[M-H]- 456.09542 216.1
[M+NH4]+ 475.13652 216.6
[M+K]+ 496.06586 205.4
[M+H-H2O]+ 440.09996 196.2
[M+HCOO]- 502.10090 223.1
[M+CH3COO]- 516.11655 237.8
[M+Na-2H]- 478.07737 207.6
[M]+ 457.10215 212.0
[M]- 457.10325 212.0
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.