CID 45054518

4-methoxybenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C15H14ClN3OS
SMILES
COC1=CC=C(C=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C15H14ClN3OS/c1-20-14-7-5-11(6-8-14)10-17-19-15(21)18-13-4-2-3-12(16)9-13/h2-10H,1H3,(H2,18,19,21)/b17-10+
InChIKey
HBPIZMQTHPVVJB-LICLKQGHSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0546 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06188 171.5
[M+Na]+ 342.04382 178.7
[M-H]- 318.04732 179.5
[M+NH4]+ 337.08842 187.1
[M+K]+ 358.01776 172.3
[M+H-H2O]+ 302.05186 164.0
[M+HCOO]- 364.05280 189.8
[M+CH3COO]- 378.06845 211.3
[M+Na-2H]- 340.02927 175.0
[M]+ 319.05405 175.0
[M]- 319.05515 175.0
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.