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 178.7
[M+Na]+ 372.05442 185.5
[M-H]- 348.05792 185.4
[M+NH4]+ 367.09902 192.4
[M+K]+ 388.02836 178.8
[M+H-H2O]+ 332.06246 171.2
[M+HCOO]- 394.06340 195.3
[M+CH3COO]- 408.07905 215.3
[M+Na-2H]- 370.03987 180.8
[M]+ 349.06465 182.4
[M]- 349.06575 182.4
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.