CID 70556

1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Structural Information

Molecular Formula
C13H17N3O
SMILES
C1CNCCC12C(=O)NCN2C3=CC=CC=C3
InChI
InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
InChIKey
HTQWGIHCFPWKAS-UHFFFAOYSA-N
Compound name
1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

1098
Patents

231.13716 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.144436 155.4
[M+Na]+ 254.126378 160.6
[M-H]- 230.129884 156.6
[M+NH4]+ 249.170983 171.2
[M+K]+ 270.100318 155.2
[M+H-H2O]+ 214.134420 146.1
[M+HCOO]- 276.135361 168.5
[M+CH3COO]- 290.151011 164.6
[M+Na-2H]- 252.111826 158.2
[M]+ 231.13661142 145.2
[M]- 231.13770858 145.2
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

patents stripe