CID 5918630

Nsc668300

Structural Information

Molecular Formula
C18H20N4S
SMILES
C1CCN(CC1)C(=S)N/N=C(\C2=CC=CC=C2)/C3=CC=CC=N3
InChI
InChI=1S/C18H20N4S/c23-18(22-13-7-2-8-14-22)21-20-17(15-9-3-1-4-10-15)16-11-5-6-12-19-16/h1,3-6,9-12H,2,7-8,13-14H2,(H,21,23)/b20-17+
InChIKey
WNCDDLCNZKQXCV-LVZFUZTISA-N
Compound name
N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]piperidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.14087 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14815 174.3
[M+Na]+ 347.13009 176.9
[M-H]- 323.13359 180.8
[M+NH4]+ 342.17469 185.1
[M+K]+ 363.10403 171.1
[M+H-H2O]+ 307.13813 163.5
[M+HCOO]- 369.13907 188.7
[M+CH3COO]- 383.15472 182.6
[M+Na-2H]- 345.11554 177.0
[M]+ 324.14032 168.8
[M]- 324.14142 168.8
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.