CID 3010182

115204-56-3

Structural Information

Molecular Formula
C16H18ClN5
SMILES
CCC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)Cl
InChI
InChI=1S/C16H18ClN5/c1-4-11-5-7-12(8-6-11)9-22-10-18-13-14(21(2)3)19-16(17)20-15(13)22/h5-8,10H,4,9H2,1-3H3
InChIKey
SOPGBCLTJSJFPU-UHFFFAOYSA-N
Compound name
2-chloro-9-[(4-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.12506 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13234 174.5
[M+Na]+ 338.11428 186.1
[M-H]- 314.11778 178.8
[M+NH4]+ 333.15888 188.1
[M+K]+ 354.08822 179.7
[M+H-H2O]+ 298.12232 163.8
[M+HCOO]- 360.12326 191.3
[M+CH3COO]- 374.13891 185.9
[M+Na-2H]- 336.09973 178.8
[M]+ 315.12451 181.2
[M]- 315.12561 181.2
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

No patent data available for this compound.