CID 3078689

122113-37-5

Structural Information

Molecular Formula
C18H20N4OS
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCC(CC3)SC4=CC=CC=C4
InChI
InChI=1S/C18H20N4OS/c1-21-16(23)11-13-12-19-18(20-17(13)21)22-9-7-15(8-10-22)24-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3
InChIKey
CXXLCBGTFFWHIY-UHFFFAOYSA-N
Compound name
7-methyl-2-(4-phenylsulfanylpiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.13577 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14305 179.7
[M+Na]+ 363.12499 193.8
[M+NH4]+ 358.16959 187.7
[M+K]+ 379.09893 185.5
[M-H]- 339.12849 184.3
[M+Na-2H]- 361.11044 186.5
[M]+ 340.13522 183.4
[M]- 340.13632 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.