CID 981191

305868-69-3

Structural Information

Molecular Formula
C18H17ClN6O2
SMILES
CC1=CC(=NN1C2=NC3=C(N2CC4=CC=C(C=C4)Cl)C(=O)NC(=O)N3C)C
InChI
InChI=1S/C18H17ClN6O2/c1-10-8-11(2)25(22-10)17-20-15-14(16(26)21-18(27)23(15)3)24(17)9-12-4-6-13(19)7-5-12/h4-8H,9H2,1-3H3,(H,21,26,27)
InChIKey
HSPNBTLQOQSDGN-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.11014 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11742 192.5
[M+Na]+ 407.09936 207.9
[M-H]- 383.10286 197.0
[M+NH4]+ 402.14396 201.7
[M+K]+ 423.07330 198.8
[M+H-H2O]+ 367.10740 181.8
[M+HCOO]- 429.10834 205.4
[M+CH3COO]- 443.12399 202.8
[M+Na-2H]- 405.08481 190.8
[M]+ 384.10959 199.6
[M]- 384.11069 199.6
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

No patent data available for this compound.