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]+ 350.07248 179.3
[M+Na]+ 372.05442 186.6
[M-H]- 348.05792 187.4
[M+NH4]+ 367.09902 193.8
[M+K]+ 388.02836 180.7
[M+H-H2O]+ 332.06246 171.5
[M+HCOO]- 394.06340 197.4
[M+CH3COO]- 408.07905 217.6
[M+Na-2H]- 370.03987 181.7
[M]+ 349.06465 184.8
[M]- 349.06575 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.