CID 3070739

1h-pyrazolo(4,3-d)pyrimidin-7(6h)-one, 6-(2,4-dichloroanilino)-3-methyl-

Structural Information

Molecular Formula
C12H9Cl2N5O
SMILES
CC1=C2C(=NN1)C(=O)N(C=N2)NC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C12H9Cl2N5O/c1-6-10-11(17-16-6)12(20)19(5-15-10)18-9-3-2-7(13)4-8(9)14/h2-5,18H,1H3,(H,16,17)
InChIKey
MAVHSTFWMRYDKO-UHFFFAOYSA-N
Compound name
6-(2,4-dichloroanilino)-3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0184 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02568 165.3
[M+Na]+ 332.00762 179.2
[M-H]- 308.01112 167.0
[M+NH4]+ 327.05222 178.4
[M+K]+ 347.98156 171.0
[M+H-H2O]+ 292.01566 156.3
[M+HCOO]- 354.01660 176.6
[M+CH3COO]- 368.03225 176.5
[M+Na-2H]- 329.99307 170.3
[M]+ 309.01785 169.7
[M]- 309.01895 169.7
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.