CID 165679477

2085791-77-9

Structural Information

Molecular Formula
C9H11N3O3S
SMILES
CC1(C2=CN=C(N=C2NC1=O)S(=O)(=O)C)C
InChI
InChI=1S/C9H11N3O3S/c1-9(2)5-4-10-8(16(3,14)15)12-6(5)11-7(9)13/h4H,1-3H3,(H,10,11,12,13)
InChIKey
UGJUGRIZVHOBDA-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05211 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05939 150.8
[M+Na]+ 264.04133 162.9
[M-H]- 240.04483 151.3
[M+NH4]+ 259.08593 169.7
[M+K]+ 280.01527 159.2
[M+H-H2O]+ 224.04937 145.9
[M+HCOO]- 286.05031 163.7
[M+CH3COO]- 300.06596 185.7
[M+Na-2H]- 262.02678 155.4
[M]+ 241.05156 154.3
[M]- 241.05266 154.3
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.