CID 5742652

Benzyl 4-pyridyl ketone thiosemicarbazone

Structural Information

Molecular Formula
C14H14N4S
SMILES
C1=CC=C(C=C1)C/C(=N/NC(=S)N)/C2=CC=NC=C2
InChI
InChI=1S/C14H14N4S/c15-14(19)18-17-13(12-6-8-16-9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,15,18,19)/b17-13-
InChIKey
CVQASXWBCAHHDA-LGMDPLHJSA-N
Compound name
[(Z)-(2-phenyl-1-pyridin-4-ylethylidene)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0939 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10118 159.9
[M+Na]+ 293.08312 165.0
[M-H]- 269.08662 165.7
[M+NH4]+ 288.12772 174.4
[M+K]+ 309.05706 159.8
[M+H-H2O]+ 253.09116 150.8
[M+HCOO]- 315.09210 180.1
[M+CH3COO]- 329.10775 203.8
[M+Na-2H]- 291.06857 164.1
[M]+ 270.09335 157.7
[M]- 270.09445 157.7
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.