CID 72207462

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

Structural Information

Molecular Formula
C7H6ClN3O
SMILES
CN1C(=O)CC2=C1N=CN=C2Cl
InChI
InChI=1S/C7H6ClN3O/c1-11-5(12)2-4-6(8)9-3-10-7(4)11/h3H,2H2,1H3
InChIKey
JQIYVPLKHMHJLP-UHFFFAOYSA-N
Compound name
4-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

183.01994 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02722 134.8
[M+Na]+ 206.00916 147.2
[M-H]- 182.01266 135.8
[M+NH4]+ 201.05376 154.9
[M+K]+ 221.98310 143.2
[M+H-H2O]+ 166.01720 127.9
[M+HCOO]- 228.01814 150.9
[M+CH3COO]- 242.03379 148.6
[M+Na-2H]- 203.99461 140.7
[M]+ 183.01939 137.2
[M]- 183.02049 137.2
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