CID 45054495

2-ethoxybenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H16ClN3OS
SMILES
CCOC1=CC=CC=C1/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H16ClN3OS/c1-2-21-15-9-4-3-6-12(15)11-18-20-16(22)19-14-8-5-7-13(17)10-14/h3-11H,2H2,1H3,(H2,19,20,22)/b18-11+
InChIKey
VELNNSDHYZDVGQ-WOJGMQOQSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(2-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]+ 334.077526 175.9
[M+Na]+ 356.059468 182.6
[M-H]- 332.062974 183.6
[M+NH4]+ 351.104073 190.8
[M+K]+ 372.033408 176.0
[M+H-H2O]+ 316.067510 168.1
[M+HCOO]- 378.068451 193.8
[M+CH3COO]- 392.084101 214.2
[M+Na-2H]- 354.044916 178.9
[M]+ 333.06970142 179.6
[M]- 333.07079858 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.