CID 45054508

2-furaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C12H10ClN3OS
SMILES
C1=CC(=CC(=C1)Cl)NC(=S)N/N=C/C2=CC=CO2
InChI
InChI=1S/C12H10ClN3OS/c13-9-3-1-4-10(7-9)15-12(18)16-14-8-11-5-2-6-17-11/h1-8H,(H2,15,16,18)/b14-8+
InChIKey
AYCWQYMIBLFYNU-RIYZIHGNSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-furan-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.02332 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03060 163.7
[M+Na]+ 302.01254 171.6
[M-H]- 278.01604 172.7
[M+NH4]+ 297.05714 181.3
[M+K]+ 317.98648 166.9
[M+H-H2O]+ 262.02058 156.9
[M+HCOO]- 324.02152 182.9
[M+CH3COO]- 338.03717 201.1
[M+Na-2H]- 299.99799 167.3
[M]+ 279.02277 167.0
[M]- 279.02387 167.0
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.