CID 12095870

4-chloro-5,7-dihydro-6h-pyrrolo[2,3-d]pyrimidin-6-one

Structural Information

Molecular Formula
C6H4ClN3O
SMILES
C1C2=C(NC1=O)N=CN=C2Cl
InChI
InChI=1S/C6H4ClN3O/c7-5-3-1-4(11)10-6(3)9-2-8-5/h2H,1H2,(H,8,9,10,11)
InChIKey
PKKYYNMRPXEIFE-UHFFFAOYSA-N
Compound name
4-chloro-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

169.00429 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.01157 130.7
[M+Na]+ 191.99351 142.1
[M-H]- 167.99701 130.1
[M+NH4]+ 187.03811 150.3
[M+K]+ 207.96745 137.5
[M+H-H2O]+ 152.00155 124.0
[M+HCOO]- 214.00249 145.6
[M+CH3COO]- 228.01814 143.9
[M+Na-2H]- 189.97896 137.3
[M]+ 169.00374 130.5
[M]- 169.00484 130.5
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

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