CID 165950129

2,4-dichloro-5-(prop-2-yn-1-yl)-5h-pyrrolo[3,2-d]pyrimidine

Structural Information

Molecular Formula
C9H5Cl2N3
SMILES
C#CCN1C=CC2=C1C(=NC(=N2)Cl)Cl
InChI
InChI=1S/C9H5Cl2N3/c1-2-4-14-5-3-6-7(14)8(10)13-9(11)12-6/h1,3,5H,4H2
InChIKey
KRWPRHTUJZIEDX-UHFFFAOYSA-N
Compound name
2,4-dichloro-5-prop-2-ynylpyrrolo[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.98605 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.99333 142.3
[M+Na]+ 247.97527 157.5
[M-H]- 223.97877 140.5
[M+NH4]+ 243.01987 158.6
[M+K]+ 263.94921 149.4
[M+H-H2O]+ 207.98331 128.8
[M+HCOO]- 269.98425 149.8
[M+CH3COO]- 283.99990 153.5
[M+Na-2H]- 245.96072 146.8
[M]+ 224.98550 141.2
[M]- 224.98660 141.2
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

No patent data available for this compound.