CID 5834397

Mls002702391

Structural Information

Molecular Formula
C15H21N5S
SMILES
C/C(=N\NC(=S)N1CC2CCC(C1)CC2)/C3=NC=NC=C3
InChI
InChI=1S/C15H21N5S/c1-11(14-6-7-16-10-17-14)18-19-15(21)20-8-12-2-3-13(9-20)5-4-12/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,19,21)/b18-11+
InChIKey
RVJBBAQRNVSEOO-WOJGMQOQSA-N
Compound name
N-[(E)-1-pyrimidin-4-ylethylideneamino]-3-azabicyclo[3.2.2]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

303.15176 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15904 175.9
[M+Na]+ 326.14098 181.8
[M-H]- 302.14448 176.8
[M+NH4]+ 321.18558 190.5
[M+K]+ 342.11492 180.1
[M+H-H2O]+ 286.14902 171.2
[M+HCOO]- 348.14996 182.0
[M+CH3COO]- 362.16561 182.7
[M+Na-2H]- 324.12643 183.2
[M]+ 303.15121 174.4
[M]- 303.15231 174.4
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.