CID 2856

2-(2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine

Structural Information

Molecular Formula
C16H19ClN6O
SMILES
CC(C)N1C=NC2=C(N=C(N=C21)NCCO)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKey
XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Compound name
2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

123
Patents

346.1309 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13818 179.7
[M+Na]+ 369.12012 189.3
[M-H]- 345.12362 181.7
[M+NH4]+ 364.16472 190.3
[M+K]+ 385.09406 182.3
[M+H-H2O]+ 329.12816 169.6
[M+HCOO]- 391.12910 195.0
[M+CH3COO]- 405.14475 189.2
[M+Na-2H]- 367.10557 184.4
[M]+ 346.13035 183.8
[M]- 346.13145 183.8
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