CID 474701

(2r)-2-methyl-6-methylsulfanyl-2-phenyl-5-thia-7-azaspiro[2.4]hept-6-en-4-one

Structural Information

Molecular Formula
C13H13NOS2
SMILES
C[C@@]1(CC12C(=O)SC(=N2)SC)C3=CC=CC=C3
InChI
InChI=1S/C13H13NOS2/c1-12(9-6-4-3-5-7-9)8-13(12)10(15)17-11(14-13)16-2/h3-7H,8H2,1-2H3/t12-,13?/m1/s1
InChIKey
YYTHPEOBVRVEFG-PZORYLMUSA-N
Compound name
(2R)-2-methyl-5-methylsulfanyl-2-phenyl-6-thia-4-azaspiro[2.4]hept-4-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.04385 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05113 150.2
[M+Na]+ 286.03307 162.2
[M-H]- 262.03657 158.5
[M+NH4]+ 281.07767 167.8
[M+K]+ 302.00701 158.4
[M+H-H2O]+ 246.04111 145.6
[M+HCOO]- 308.04205 162.9
[M+CH3COO]- 322.05770 163.0
[M+Na-2H]- 284.01852 153.1
[M]+ 263.04330 156.3
[M]- 263.04440 156.3
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.