CID 20795977

4-chloro-6-methyl-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C6H5ClN4
SMILES
CC1=NC2=C(C=NN2)C(=N1)Cl
InChI
InChI=1S/C6H5ClN4/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H,8,9,10,11)
InChIKey
OWBUPPWTPDJDHZ-UHFFFAOYSA-N
Compound name
4-chloro-6-methyl-1H-pyrazolo[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

168.02028 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.027556 130.2
[M+Na]+ 191.009498 143.5
[M-H]- 167.013004 128.8
[M+NH4]+ 186.054103 148.8
[M+K]+ 206.983438 138.3
[M+H-H2O]+ 151.017540 122.6
[M+HCOO]- 213.018481 146.1
[M+CH3COO]- 227.034131 143.8
[M+Na-2H]- 188.994946 138.7
[M]+ 168.01973142 132.6
[M]- 168.02082858 132.6
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