CID 5742653

N-hexyl 4-pyridyl ketone thiosemicarbazone

Structural Information

Molecular Formula
C13H20N4S
SMILES
CCCCCC/C(=N/NC(=S)N)/C1=CC=NC=C1
InChI
InChI=1S/C13H20N4S/c1-2-3-4-5-6-12(16-17-13(14)18)11-7-9-15-10-8-11/h7-10H,2-6H2,1H3,(H3,14,17,18)/b16-12-
InChIKey
VZAONYUZXAMGGS-VBKFSLOCSA-N
Compound name
[(Z)-1-pyridin-4-ylheptylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.14087 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14815 162.1
[M+Na]+ 287.13009 166.0
[M-H]- 263.13359 164.3
[M+NH4]+ 282.17469 177.1
[M+K]+ 303.10403 161.8
[M+H-H2O]+ 247.13813 153.4
[M+HCOO]- 309.13907 180.8
[M+CH3COO]- 323.15472 205.1
[M+Na-2H]- 285.11554 163.6
[M]+ 264.14032 161.8
[M]- 264.14142 161.8
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.