CID 5921457

Nsc335791

Structural Information

Molecular Formula
C18H26N4S
SMILES
CCC/C(=N\NC(=S)N1CC2CCC(C1)CC2)/C3=CC=CC=N3
InChI
InChI=1S/C18H26N4S/c1-2-5-17(16-6-3-4-11-19-16)20-21-18(23)22-12-14-7-8-15(13-22)10-9-14/h3-4,6,11,14-15H,2,5,7-10,12-13H2,1H3,(H,21,23)/b20-17+
InChIKey
SXEPBWUAUNIYCG-LVZFUZTISA-N
Compound name
N-[(E)-1-pyridin-2-ylbutylideneamino]-3-azabicyclo[3.2.2]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

330.1878 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19508 184.1
[M+Na]+ 353.17702 188.6
[M-H]- 329.18052 185.4
[M+NH4]+ 348.22162 198.8
[M+K]+ 369.15096 186.4
[M+H-H2O]+ 313.18506 180.7
[M+HCOO]- 375.18600 190.2
[M+CH3COO]- 389.20165 190.3
[M+Na-2H]- 351.16247 190.0
[M]+ 330.18725 182.8
[M]- 330.18835 182.8
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

patents stripe