CID 474700

6-methyl-5-(methylsulfanyl)-1-phenyl-4,6-diazaspiro[2.4]hept-4-en-7-one

Structural Information

Molecular Formula
C13H14N2OS
SMILES
CN1C(=O)C2(C[C@H]2C3=CC=CC=C3)N=C1SC
InChI
InChI=1S/C13H14N2OS/c1-15-11(16)13(14-12(15)17-2)8-10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-,13?/m0/s1
InChIKey
UFKUQROJBMEUTQ-NKUHCKNESA-N
Compound name
(2S)-6-methyl-5-methylsulfanyl-2-phenyl-4,6-diazaspiro[2.4]hept-4-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

246.08269 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 155.7
[M+Na]+ 269.07191 168.2
[M-H]- 245.07541 163.4
[M+NH4]+ 264.11651 170.9
[M+K]+ 285.04585 163.6
[M+H-H2O]+ 229.07995 149.1
[M+HCOO]- 291.08089 172.8
[M+CH3COO]- 305.09654 168.5
[M+Na-2H]- 267.05736 157.4
[M]+ 246.08214 161.0
[M]- 246.08324 161.0
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.