CID 135770339

155272-14-3

Structural Information

Molecular Formula
C17H18N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)O
InChI
InChI=1S/C17H18N4O3/c1-3-20-15-14(16(23)21(4-2)17(20)24)18-13(19-15)10-7-11-5-8-12(22)9-6-11/h5-10,22H,3-4H2,1-2H3,(H,18,19)/b10-7+
InChIKey
ATIDFNZRQPCNRF-JXMROGBWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

326.13788 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.145156 178.3
[M+Na]+ 349.127098 191.0
[M-H]- 325.130604 179.9
[M+NH4]+ 344.171703 189.3
[M+K]+ 365.101038 183.1
[M+H-H2O]+ 309.135140 169.1
[M+HCOO]- 371.136081 196.1
[M+CH3COO]- 385.151731 205.2
[M+Na-2H]- 347.112546 180.4
[M]+ 326.13733142 182.1
[M]- 326.13842858 182.1
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

patents stripe