CID 58398943

1547032-37-0

Structural Information

Molecular Formula
C7H6ClN3O
SMILES
CN1C(=O)CC2=CN=C(N=C21)Cl
InChI
InChI=1S/C7H6ClN3O/c1-11-5(12)2-4-3-9-7(8)10-6(4)11/h3H,2H2,1H3
InChIKey
MTAFMEFZDADRMV-UHFFFAOYSA-N
Compound name
2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

183.01994 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.027216 134.8
[M+Na]+ 206.009158 147.2
[M-H]- 182.012664 135.8
[M+NH4]+ 201.053763 154.9
[M+K]+ 221.983098 143.2
[M+H-H2O]+ 166.017200 127.9
[M+HCOO]- 228.018141 150.9
[M+CH3COO]- 242.033791 148.6
[M+Na-2H]- 203.994606 140.7
[M]+ 183.01939142 137.2
[M]- 183.02048858 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