CID 135511146

Chembl74139

Structural Information

Molecular Formula
C13H13N5OS
SMILES
CC1=C(C2=C(N1)N=C(NC2=O)N)CSC3=CC=NC=C3
InChI
InChI=1S/C13H13N5OS/c1-7-9(6-20-8-2-4-15-5-3-8)10-11(16-7)17-13(14)18-12(10)19/h2-5H,6H2,1H3,(H4,14,16,17,18,19)
InChIKey
XMNSSOYJBCPOAX-UHFFFAOYSA-N
Compound name
2-amino-6-methyl-5-(pyridin-4-ylsulfanylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.08408 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09136 163.2
[M+Na]+ 310.07330 175.6
[M-H]- 286.07680 164.3
[M+NH4]+ 305.11790 175.9
[M+K]+ 326.04724 167.3
[M+H-H2O]+ 270.08134 155.4
[M+HCOO]- 332.08228 177.7
[M+CH3COO]- 346.09793 174.0
[M+Na-2H]- 308.05875 166.2
[M]+ 287.08353 164.6
[M]- 287.08463 164.6
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.