CID 3070740

86831-75-6

Structural Information

Molecular Formula
C12H10ClN5O
SMILES
CC1=C2C(=NN1)C(=O)N(C=N2)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C12H10ClN5O/c1-7-10-11(16-15-7)12(19)18(6-14-10)17-9-4-2-8(13)3-5-9/h2-6,17H,1H3,(H,15,16)
InChIKey
JRBOURSCYHSRKY-UHFFFAOYSA-N
Compound name
6-(4-chloroanilino)-3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.05737 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06465 159.1
[M+Na]+ 298.04659 172.2
[M-H]- 274.05009 161.5
[M+NH4]+ 293.09119 173.0
[M+K]+ 314.02053 164.6
[M+H-H2O]+ 258.05463 149.9
[M+HCOO]- 320.05557 175.8
[M+CH3COO]- 334.07122 171.0
[M+Na-2H]- 296.03204 165.9
[M]+ 275.05682 162.2
[M]- 275.05792 162.2
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

No patent data available for this compound.