CID 177798701

7-chloro-5-(chloromethyl)-1,3-dimethyl-1h-pyrazolo[4,3-d]pyrimidine

Structural Information

Molecular Formula
C8H8Cl2N4
SMILES
CC1=NN(C2=C1N=C(N=C2Cl)CCl)C
InChI
InChI=1S/C8H8Cl2N4/c1-4-6-7(14(2)13-4)8(10)12-5(3-9)11-6/h3H2,1-2H3
InChIKey
PDKIAEASJIGOGB-UHFFFAOYSA-N
Compound name
7-chloro-5-(chloromethyl)-1,3-dimethylpyrazolo[4,5-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.0126 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.019876 145.1
[M+Na]+ 253.001818 159.8
[M-H]- 229.005324 144.5
[M+NH4]+ 248.046423 162.7
[M+K]+ 268.975758 153.9
[M+H-H2O]+ 213.009860 137.4
[M+HCOO]- 275.010801 156.3
[M+CH3COO]- 289.026451 158.1
[M+Na-2H]- 250.987266 150.5
[M]+ 230.01205142 151.3
[M]- 230.01314858 151.3
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

No patent data available for this compound.