CID 135435095

114778-62-0

Structural Information

Molecular Formula
C15H15N5O4
SMILES
C1=CC=C(C=C1)C(=O)OCCCON2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-9-20(12)24-8-4-7-23-14(22)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,16,18,19,21)
InChIKey
LLPXGUZTXARLAT-UHFFFAOYSA-N
Compound name
3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

329.1124 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11968 172.5
[M+Na]+ 352.10162 181.9
[M-H]- 328.10512 174.3
[M+NH4]+ 347.14622 182.3
[M+K]+ 368.07556 176.9
[M+H-H2O]+ 312.10966 162.2
[M+HCOO]- 374.11060 192.1
[M+CH3COO]- 388.12625 206.2
[M+Na-2H]- 350.08707 177.5
[M]+ 329.11185 176.0
[M]- 329.11295 176.0
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