CID 135821825

769153-34-6

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]+ 350.072476 178.7
[M+Na]+ 372.054418 185.5
[M-H]- 348.057924 185.4
[M+NH4]+ 367.099023 192.4
[M+K]+ 388.028358 178.8
[M+H-H2O]+ 332.062460 171.2
[M+HCOO]- 394.063401 195.3
[M+CH3COO]- 408.079051 215.3
[M+Na-2H]- 370.039866 180.8
[M]+ 349.06465142 182.4
[M]- 349.06574858 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.