CID 474702

(2r)-2-(1-acetylindol-3-yl)-6-methylsulfanyl-5-thia-7-azaspiro[2.4]hept-6-en-4-one

Structural Information

Molecular Formula
C16H14N2O2S2
SMILES
CC(=O)N1C=C(C2=CC=CC=C21)[C@H]3CC34C(=O)SC(=N4)SC
InChI
InChI=1S/C16H14N2O2S2/c1-9(19)18-8-11(10-5-3-4-6-13(10)18)12-7-16(12)14(20)22-15(17-16)21-2/h3-6,8,12H,7H2,1-2H3/t12-,16?/m1/s1
InChIKey
POZGJAZUYXHJLH-ZGTOLYCTSA-N
Compound name
(2R)-2-(1-acetylindol-3-yl)-5-methylsulfanyl-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

330.04968 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05696 171.1
[M+Na]+ 353.03890 185.4
[M-H]- 329.04240 179.8
[M+NH4]+ 348.08350 186.3
[M+K]+ 369.01284 179.4
[M+H-H2O]+ 313.04694 167.0
[M+HCOO]- 375.04788 183.4
[M+CH3COO]- 389.06353 183.4
[M+Na-2H]- 351.02435 170.2
[M]+ 330.04913 180.6
[M]- 330.05023 180.6
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

No patent data available for this compound.