CID 5926471

Nsc673738

Structural Information

Molecular Formula
C15H22N4S
SMILES
CC1=NC(=CC=C1)/C(=N/NC(=S)N2CCCCCC2)/C
InChI
InChI=1S/C15H22N4S/c1-12-8-7-9-14(16-12)13(2)17-18-15(20)19-10-5-3-4-6-11-19/h7-9H,3-6,10-11H2,1-2H3,(H,18,20)/b17-13+
InChIKey
GGHJVKQAVLHNOM-GHRIWEEISA-N
Compound name
N-[(E)-1-(6-methylpyridin-2-yl)ethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.15652 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.16380 168.9
[M+Na]+ 313.14574 170.5
[M-H]- 289.14924 173.9
[M+NH4]+ 308.19034 180.9
[M+K]+ 329.11968 171.7
[M+H-H2O]+ 273.15378 158.9
[M+HCOO]- 335.15472 182.2
[M+CH3COO]- 349.17037 206.9
[M+Na-2H]- 311.13119 168.6
[M]+ 290.15597 162.2
[M]- 290.15707 162.2
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.