CID 40596

Antipyrine, 4-(9h-purin-6-ylamino)-

Structural Information

Molecular Formula
C16H15N7O
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=NC=NC4=C3NC=N4
InChI
InChI=1S/C16H15N7O/c1-10-12(21-15-13-14(18-8-17-13)19-9-20-15)16(24)23(22(10)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,17,18,19,20,21)
InChIKey
WIABVEKXPPUCOJ-UHFFFAOYSA-N
Compound name
1,5-dimethyl-2-phenyl-4-(7H-purin-6-ylamino)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

321.13382 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14110 174.9
[M+Na]+ 344.12304 187.4
[M-H]- 320.12654 179.2
[M+NH4]+ 339.16764 185.0
[M+K]+ 360.09698 179.7
[M+H-H2O]+ 304.13108 164.0
[M+HCOO]- 366.13202 194.3
[M+CH3COO]- 380.14767 185.5
[M+Na-2H]- 342.10849 178.4
[M]+ 321.13327 177.3
[M]- 321.13437 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.