CID 949900

476482-45-8

Structural Information

Molecular Formula
C17H21N5O3
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2N(C)CCO)N(C(=O)NC3=O)C
InChI
InChI=1S/C17H21N5O3/c1-11-5-4-6-12(9-11)10-22-13-14(18-16(22)20(2)7-8-23)21(3)17(25)19-15(13)24/h4-6,9,23H,7-8,10H2,1-3H3,(H,19,24,25)
InChIKey
UBGXKOORFMMBRA-UHFFFAOYSA-N
Compound name
8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

343.16443 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17171 181.3
[M+Na]+ 366.15365 195.1
[M+NH4]+ 361.19825 185.7
[M+K]+ 382.12759 191.5
[M-H]- 342.15715 182.3
[M+Na-2H]- 364.13910 186.3
[M]+ 343.16388 183.3
[M]- 343.16498 183.3
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.