CID 4153800

476480-64-5

Structural Information

Molecular Formula
C16H18ClN5O2
SMILES
CCCNC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H18ClN5O2/c1-3-8-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKey
NBWLMZAFBQFTMD-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.1149 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12218 181.0
[M+Na]+ 370.10412 194.1
[M-H]- 346.10762 183.6
[M+NH4]+ 365.14872 192.4
[M+K]+ 386.07806 185.8
[M+H-H2O]+ 330.11216 171.5
[M+HCOO]- 392.11310 196.6
[M+CH3COO]- 406.12875 191.6
[M+Na-2H]- 368.08957 184.2
[M]+ 347.11435 187.0
[M]- 347.11545 187.0
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.