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 181.0
[M+Na]+ 363.12499 189.2
[M-H]- 339.12849 186.0
[M+NH4]+ 358.16959 192.3
[M+K]+ 379.09893 182.5
[M+H-H2O]+ 323.13303 170.7
[M+HCOO]- 385.13397 190.7
[M+CH3COO]- 399.14962 189.9
[M+Na-2H]- 361.11044 179.6
[M]+ 340.13522 179.6
[M]- 340.13632 179.6
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.