CID 9579101

Chembl30788

Structural Information

Molecular Formula
C16H24N4S
SMILES
C/C(=N\NC(=S)N1CCCCCCCC1)/C2=CC=CC=N2
InChI
InChI=1S/C16H24N4S/c1-14(15-10-6-7-11-17-15)18-19-16(21)20-12-8-4-2-3-5-9-13-20/h6-7,10-11H,2-5,8-9,12-13H2,1H3,(H,19,21)/b18-14+
InChIKey
RGTRFKVNYVUDGX-NBVRZTHBSA-N
Compound name
N-[(E)-1-pyridin-2-ylethylideneamino]azonane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

304.17218 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17946 196.8
[M+Na]+ 327.16140 197.3
[M-H]- 303.16490 196.2
[M+NH4]+ 322.20600 196.4
[M+K]+ 343.13534 195.7
[M+H-H2O]+ 287.16944 187.7
[M+HCOO]- 349.17038 197.0
[M+CH3COO]- 363.18603 197.6
[M+Na-2H]- 325.14685 198.4
[M]+ 304.17163 196.6
[M]- 304.17273 196.6
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