CID 19527

Fenethylline

Structural Information

Molecular Formula
C18H23N5O2
SMILES
CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
InChIKey
NMCHYWGKBADVMK-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

51
References

2404
Patents

341.18518 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.19246 181.4
[M+Na]+ 364.17440 195.7
[M+NH4]+ 359.21900 186.6
[M+K]+ 380.14834 190.9
[M-H]- 340.17790 183.4
[M+Na-2H]- 362.15985 187.6
[M]+ 341.18463 183.9
[M]- 341.18573 183.9
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