CID 45054324

4-ethoxybenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H16ClN3OS
SMILES
CCOC1=CC=C(C=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H16ClN3OS/c1-2-21-15-8-6-12(7-9-15)11-18-20-16(22)19-14-5-3-4-13(17)10-14/h3-11H,2H2,1H3,(H2,19,20,22)/b18-11+
InChIKey
HJYVFUGZFXUEGY-WOJGMQOQSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.07025 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07753 175.9
[M+Na]+ 356.05947 182.6
[M-H]- 332.06297 183.6
[M+NH4]+ 351.10407 190.8
[M+K]+ 372.03341 176.0
[M+H-H2O]+ 316.06751 168.1
[M+HCOO]- 378.06845 193.8
[M+CH3COO]- 392.08410 214.2
[M+Na-2H]- 354.04492 178.9
[M]+ 333.06970 179.6
[M]- 333.07080 179.6
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.