CID 135529458

119409-07-3

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CCCOC1=CC=CC=C1C2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C14H14N4O2/c1-2-7-20-10-6-4-3-5-9(10)12-17-13-11(14(19)18-12)15-8-16-13/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18,19)
InChIKey
PQTJTRTXCNZDFT-UHFFFAOYSA-N
Compound name
2-(2-propoxyphenyl)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

368
Patents

270.11166 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11894 161.0
[M+Na]+ 293.10088 172.0
[M-H]- 269.10438 161.8
[M+NH4]+ 288.14548 173.6
[M+K]+ 309.07482 165.2
[M+H-H2O]+ 253.10892 151.5
[M+HCOO]- 315.10986 179.5
[M+CH3COO]- 329.12551 172.0
[M+Na-2H]- 291.08633 167.1
[M]+ 270.11111 162.7
[M]- 270.11221 162.7
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