CID 9554707

2,6-dichlorobenzaldehyde n-(4-fluorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C14H10Cl2FN3S
SMILES
C1=CC(=C(C(=C1)Cl)/C=N/NC(=S)NC2=CC=C(C=C2)F)Cl
InChI
InChI=1S/C14H10Cl2FN3S/c15-12-2-1-3-13(16)11(12)8-18-20-14(21)19-10-6-4-9(17)5-7-10/h1-8H,(H2,19,20,21)/b18-8+
InChIKey
WBDOUSKIVQKCMP-QGMBQPNBSA-N
Compound name
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.99567 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.00295 172.5
[M+Na]+ 363.98489 181.4
[M-H]- 339.98839 178.8
[M+NH4]+ 359.02949 187.9
[M+K]+ 379.95883 173.2
[M+H-H2O]+ 323.99293 165.5
[M+HCOO]- 385.99387 184.7
[M+CH3COO]- 400.00952 214.1
[M+Na-2H]- 361.97034 174.3
[M]+ 340.99512 174.9
[M]- 340.99622 174.9
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.