CID 501412

1-{{((phosphono)methyl)-aziridin-1-yl]methyl}thymine

Structural Information

Molecular Formula
C9H14N3O5P
SMILES
CC1=CN(C(=O)NC1=O)CC2CN2CP(=O)(O)O
InChI
InChI=1S/C9H14N3O5P/c1-6-2-11(9(14)10-8(6)13)3-7-4-12(7)5-18(15,16)17/h2,7H,3-5H2,1H3,(H,10,13,14)(H2,15,16,17)
InChIKey
NLIXJDOCGOKVFR-UHFFFAOYSA-N
Compound name
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.0671 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07438 169.1
[M+Na]+ 298.05632 180.1
[M-H]- 274.05982 168.5
[M+NH4]+ 293.10092 175.5
[M+K]+ 314.03026 174.0
[M+H-H2O]+ 258.06436 159.6
[M+HCOO]- 320.06530 189.9
[M+CH3COO]- 334.08095 194.1
[M+Na-2H]- 296.04177 169.5
[M]+ 275.06655 172.8
[M]- 275.06765 172.8
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.