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

No literature data available for this compound.

Patent stripe

patents stripe