CID 9616920

4-phenyl-3-buten-2-one n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C17H17N3S
SMILES
C/C(=N\NC(=S)NC1=CC=CC=C1)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H17N3S/c1-14(12-13-15-8-4-2-5-9-15)19-20-17(21)18-16-10-6-3-7-11-16/h2-13H,1H3,(H2,18,20,21)/b13-12+,19-14+
InChIKey
WXTRWBLOYMJMBA-OGMPJXADSA-N
Compound name
1-phenyl-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.11432 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 169.6
[M+Na]+ 318.10354 180.5
[M+NH4]+ 313.14814 177.8
[M+K]+ 334.07748 170.3
[M-H]- 294.10704 175.8
[M+Na-2H]- 316.08899 178.6
[M]+ 295.11377 173.2
[M]- 295.11487 173.2
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.