CID 45054491

2-chlorobenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C14H11Cl2N3S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl)Cl
InChI
InChI=1S/C14H11Cl2N3S/c15-11-5-3-6-12(8-11)18-14(20)19-17-9-10-4-1-2-7-13(10)16/h1-9H,(H2,18,19,20)/b17-9+
InChIKey
JKYIMQNGPGOVJK-RQZCQDPDSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(2-chlorophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.00507 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.01235 170.7
[M+Na]+ 345.99429 178.8
[M-H]- 321.99779 178.1
[M+NH4]+ 341.03889 186.7
[M+K]+ 361.96823 170.9
[M+H-H2O]+ 306.00233 164.5
[M+HCOO]- 368.00327 184.0
[M+CH3COO]- 382.01892 210.4
[M+Na-2H]- 343.97974 173.7
[M]+ 323.00452 173.7
[M]- 323.00562 173.7
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.