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

36
Patents

245.01227 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01955 149.6
[M+Na]+ 268.00149 161.9
[M-H]- 244.00499 150.0
[M+NH4]+ 263.04609 167.7
[M+K]+ 283.97543 156.6
[M+H-H2O]+ 228.00953 143.1
[M+HCOO]- 290.01047 158.7
[M+CH3COO]- 304.02612 192.3
[M+Na-2H]- 265.98694 151.7
[M]+ 245.01172 153.3
[M]- 245.01282 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