CID 2049314

650628-11-8

Structural Information

Molecular Formula
C12H9ClN4
SMILES
CC1=CC(=CC=C1)N2C3=C(C=N2)C(=NC=N3)Cl
InChI
InChI=1S/C12H9ClN4/c1-8-3-2-4-9(5-8)17-12-10(6-16-17)11(13)14-7-15-12/h2-7H,1H3
InChIKey
DLHSWXBXKPTYSR-UHFFFAOYSA-N
Compound name
4-chloro-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

244.05157 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.058846 151.9
[M+Na]+ 267.040788 165.3
[M-H]- 243.044294 155.0
[M+NH4]+ 262.085393 167.8
[M+K]+ 283.014728 158.6
[M+H-H2O]+ 227.048830 142.2
[M+HCOO]- 289.049771 168.6
[M+CH3COO]- 303.065421 164.8
[M+Na-2H]- 265.026236 159.1
[M]+ 244.05102142 156.2
[M]- 244.05211858 156.2
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

patents stripe