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]+ 225.993326 142.3
[M+Na]+ 247.975268 157.5
[M-H]- 223.978774 140.5
[M+NH4]+ 243.019873 158.6
[M+K]+ 263.949208 149.4
[M+H-H2O]+ 207.983310 128.8
[M+HCOO]- 269.984251 149.8
[M+CH3COO]- 283.999901 153.5
[M+Na-2H]- 245.960716 146.8
[M]+ 224.98550142 141.2
[M]- 224.98659858 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.