CID 5342491

5-(3,4-dichlorophenyl)-2-furaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C12H9Cl2N3OS
SMILES
C1=CC(=C(C=C1C2=CC=C(O2)/C=N/NC(=S)N)Cl)Cl
InChI
InChI=1S/C12H9Cl2N3OS/c13-9-3-1-7(5-10(9)14)11-4-2-8(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)/b16-6+
InChIKey
XPPSSQLRMZVJFH-OMCISZLKSA-N
Compound name
[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

312.98434 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.99162 172.7
[M+Na]+ 335.97356 182.3
[M-H]- 311.97706 181.2
[M+NH4]+ 331.01816 189.5
[M+K]+ 351.94750 176.2
[M+H-H2O]+ 295.98160 167.2
[M+HCOO]- 357.98254 186.0
[M+CH3COO]- 371.99819 207.8
[M+Na-2H]- 333.95901 173.0
[M]+ 312.98379 176.9
[M]- 312.98489 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe