CID 9630779

3,4-dimethoxybenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H16ClN3O2S
SMILES
COC1=C(C=C(C=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl)OC
InChI
InChI=1S/C16H16ClN3O2S/c1-21-14-7-6-11(8-15(14)22-2)10-18-20-16(23)19-13-5-3-4-12(17)9-13/h3-10H,1-2H3,(H2,19,20,23)/b18-10+
InChIKey
LHKMKWSWIQNYTL-VCHYOVAHSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0652 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.072476 179.3
[M+Na]+ 372.054418 186.6
[M-H]- 348.057924 187.4
[M+NH4]+ 367.099023 193.8
[M+K]+ 388.028358 180.7
[M+H-H2O]+ 332.062460 171.5
[M+HCOO]- 394.063401 197.4
[M+CH3COO]- 408.079051 217.6
[M+Na-2H]- 370.039866 181.7
[M]+ 349.06465142 184.8
[M]- 349.06574858 184.8
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.