CID 5361900

Mls003115680

Structural Information

Molecular Formula
C16H22N4S
SMILES
C/C(=N\NC(=S)N1CC2CCC(C1)CC2)/C3=CC=CC=N3
InChI
InChI=1S/C16H22N4S/c1-12(15-4-2-3-9-17-15)18-19-16(21)20-10-13-5-6-14(11-20)8-7-13/h2-4,9,13-14H,5-8,10-11H2,1H3,(H,19,21)/b18-12+
InChIKey
MMEBJLATRATDOX-LDADJPATSA-N
Compound name
N-[(E)-1-pyridin-2-ylethylideneamino]-3-azabicyclo[3.2.2]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

302.15652 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.16380 176.9
[M+Na]+ 325.14574 182.1
[M-H]- 301.14924 178.6
[M+NH4]+ 320.19034 192.5
[M+K]+ 341.11968 180.3
[M+H-H2O]+ 285.15378 173.8
[M+HCOO]- 347.15472 183.6
[M+CH3COO]- 361.17037 183.8
[M+Na-2H]- 323.13119 183.7
[M]+ 302.15597 175.2
[M]- 302.15707 175.2
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

No patent data available for this compound.