CID 135821825

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

Structural Information

Molecular Formula
C16H16ClN3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C16H16ClN3O2S/c1-2-22-15-8-11(6-7-14(15)21)10-18-20-16(23)19-13-5-3-4-12(17)9-13/h3-10,21H,2H2,1H3,(H2,19,20,23)/b18-10+
InChIKey
PNGVOKXNTGBOBO-VCHYOVAHSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0652 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07248 179.8
[M+Na]+ 372.05442 191.5
[M+NH4]+ 367.09902 187.2
[M+K]+ 388.02836 181.9
[M-H]- 348.05792 185.1
[M+Na-2H]- 370.03987 187.3
[M]+ 349.06465 183.5
[M]- 349.06575 183.5
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.