CID 9815552

Darsidomine

Structural Information

Molecular Formula
C9H16N4O
SMILES
C[C@@H]1CCC[C@@H](N1[N+]2=CC(=N)O[N-]2)C
InChI
InChI=1S/C9H16N4O/c1-7-4-3-5-8(2)13(7)12-6-9(10)14-11-12/h6-8,10H,3-5H2,1-2H3/t7-,8+
InChIKey
VBBUFAXMBDEROK-OCAPTIKFSA-N
Compound name
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

319
Patents

196.13242 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.13970 144.7
[M+Na]+ 219.12164 151.7
[M-H]- 195.12514 146.7
[M+NH4]+ 214.16624 159.3
[M+K]+ 235.09558 144.5
[M+H-H2O]+ 179.12968 141.0
[M+HCOO]- 241.13062 162.6
[M+CH3COO]- 255.14627 175.7
[M+Na-2H]- 217.10709 150.4
[M]+ 196.13187 137.6
[M]- 196.13297 137.6
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