CID 9553195

3-fluorobenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C14H12FN3S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC(=CC=C2)F
InChI
InChI=1S/C14H12FN3S/c15-12-6-4-5-11(9-12)10-16-18-14(19)17-13-7-2-1-3-8-13/h1-10H,(H2,17,18,19)/b16-10+
InChIKey
CNALVZBMRXTRBV-MHWRWJLKSA-N
Compound name
1-[(E)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.0736 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08088 158.2
[M+Na]+ 296.06282 164.5
[M-H]- 272.06632 164.7
[M+NH4]+ 291.10742 174.5
[M+K]+ 312.03676 158.9
[M+H-H2O]+ 256.07086 148.9
[M+HCOO]- 318.07180 180.1
[M+CH3COO]- 332.08745 204.0
[M+Na-2H]- 294.04827 162.8
[M]+ 273.07305 156.3
[M]- 273.07415 156.3
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.