CID 3052894

Brn 1171601

Structural Information

Molecular Formula
C13H21N4O6P
SMILES
CCOP(=O)(OCC)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C13H21N4O6P/c1-5-21-24(20,22-6-2)23-8-7-17-9-14-11-10(17)12(18)16(4)13(19)15(11)3/h9H,5-8H2,1-4H3
InChIKey
XMRCZTXSSJRABQ-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl diethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.11987 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12715 180.0
[M+Na]+ 383.10909 191.0
[M-H]- 359.11259 179.5
[M+NH4]+ 378.15369 191.2
[M+K]+ 399.08303 189.5
[M+H-H2O]+ 343.11713 169.2
[M+HCOO]- 405.11807 204.3
[M+CH3COO]- 419.13372 215.1
[M+Na-2H]- 381.09454 181.6
[M]+ 360.11932 192.4
[M]- 360.12042 192.4
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.