CID 978576

8-chloro-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H17ClN4O3
SMILES
CCC1=CC=C(C=C1)C(=O)CN2C3=C(N=C2Cl)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C17H17ClN4O3/c1-4-10-5-7-11(8-6-10)12(23)9-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h5-8H,4,9H2,1-3H3
InChIKey
WUSRBVLTFRWILZ-UHFFFAOYSA-N
Compound name
8-chloro-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0989 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10618 182.0
[M+Na]+ 383.08812 196.5
[M-H]- 359.09162 186.3
[M+NH4]+ 378.13272 193.9
[M+K]+ 399.06206 189.5
[M+H-H2O]+ 343.09616 172.7
[M+HCOO]- 405.09710 197.0
[M+CH3COO]- 419.11275 216.1
[M+Na-2H]- 381.07357 182.7
[M]+ 360.09835 191.2
[M]- 360.09945 191.2
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

No patent data available for this compound.