CID 5494319

Thiosemicarbazone h

Structural Information

Molecular Formula
C14H20N4S
SMILES
C/C(=N\NC(=S)N1CCCCCC1)/C2=CC=CC=N2
InChI
InChI=1S/C14H20N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)/b16-12+
InChIKey
LYIUREYWAKPINL-FOWTUZBSSA-N
Compound name
N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

276.14087 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14815 164.7
[M+Na]+ 299.13009 165.9
[M-H]- 275.13359 169.5
[M+NH4]+ 294.17469 176.9
[M+K]+ 315.10403 167.2
[M+H-H2O]+ 259.13813 154.6
[M+HCOO]- 321.13907 178.3
[M+CH3COO]- 335.15472 203.0
[M+Na-2H]- 297.11554 165.5
[M]+ 276.14032 157.3
[M]- 276.14142 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.