CID 57480986

2,4-dichloro-6-(propan-2-yl)-5h,6h,7h-pyrrolo[3,4-d]pyrimidin-7-one

Structural Information

Molecular Formula
C9H9Cl2N3O
SMILES
CC(C)N1CC2=C(C1=O)N=C(N=C2Cl)Cl
InChI
InChI=1S/C9H9Cl2N3O/c1-4(2)14-3-5-6(8(14)15)12-9(11)13-7(5)10/h4H,3H2,1-2H3
InChIKey
GAGWWEPZXHVQSE-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

245.01227 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.019546 149.6
[M+Na]+ 268.001488 161.9
[M-H]- 244.004994 150.0
[M+NH4]+ 263.046093 167.7
[M+K]+ 283.975428 156.6
[M+H-H2O]+ 228.009530 143.1
[M+HCOO]- 290.010471 158.7
[M+CH3COO]- 304.026121 192.3
[M+Na-2H]- 265.986936 151.7
[M]+ 245.01172142 153.3
[M]- 245.01281858 153.3
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

patents stripe