CID 687424

5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile

Structural Information

Molecular Formula
C8H5ClN4O
SMILES
C1=C(N=C2C(=CNN2C1=O)C#N)CCl
InChI
InChI=1S/C8H5ClN4O/c9-2-6-1-7(14)13-8(12-6)5(3-10)4-11-13/h1,4,11H,2H2
InChIKey
YMRXJHMUHLFZJJ-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

208.01518 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02246 140.5
[M+Na]+ 231.00440 154.9
[M-H]- 207.00790 139.4
[M+NH4]+ 226.04900 156.6
[M+K]+ 246.97834 148.3
[M+H-H2O]+ 191.01244 126.5
[M+HCOO]- 253.01338 154.1
[M+CH3COO]- 267.02903 152.0
[M+Na-2H]- 228.98985 146.5
[M]+ 208.01463 138.3
[M]- 208.01573 138.3
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