CID 5909121

Nsc676403

Structural Information

Molecular Formula
C12H21N4O4P
SMILES
CCOP(=O)(C/C=C/CN1C=NC(=C1N)C(=O)N)OCC
InChI
InChI=1S/C12H21N4O4P/c1-3-19-21(18,20-4-2)8-6-5-7-16-9-15-10(11(16)13)12(14)17/h5-6,9H,3-4,7-8,13H2,1-2H3,(H2,14,17)/b6-5+
InChIKey
ULKDOTKXFMLRPE-AATRIKPKSA-N
Compound name
5-amino-1-[(E)-4-diethoxyphosphorylbut-2-enyl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.13004 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13732 173.5
[M+Na]+ 339.11926 178.9
[M-H]- 315.12276 172.3
[M+NH4]+ 334.16386 186.5
[M+K]+ 355.09320 177.3
[M+H-H2O]+ 299.12730 163.1
[M+HCOO]- 361.12824 199.7
[M+CH3COO]- 375.14389 210.2
[M+Na-2H]- 337.10471 171.8
[M]+ 316.12949 176.7
[M]- 316.13059 176.7
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.