CID 3139403

309937-60-8

Structural Information

Molecular Formula
C16H18ClN5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCO)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H18ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-7-8-23)9-10-3-5-11(17)6-4-10/h3-6,23H,7-9H2,1-2H3,(H,18,19)
InChIKey
HYMUCNXRVZQVTH-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

363.1098 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11708 184.2
[M+Na]+ 386.09902 197.7
[M-H]- 362.10252 187.2
[M+NH4]+ 381.14362 195.0
[M+K]+ 402.07296 190.3
[M+H-H2O]+ 346.10706 174.8
[M+HCOO]- 408.10800 199.8
[M+CH3COO]- 422.12365 215.9
[M+Na-2H]- 384.08447 186.6
[M]+ 363.10925 191.8
[M]- 363.11035 191.8
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

patents stripe