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

13
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

patents stripe