CID 11980069

Brn 5219512

Structural Information

Molecular Formula
C18H21N12O12PS
SMILES
C1=C(C(=O)N(C(=O)N1)CCNP(=S)(NCCN2C(=O)C(=CNC2=O)[N+](=O)[O-])NCCN3C(=O)C(=CNC3=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H21N12O12PS/c31-13-10(28(37)38)7-19-16(34)25(13)4-1-22-43(44,23-2-5-26-14(32)11(29(39)40)8-20-17(26)35)24-3-6-27-15(33)12(30(41)42)9-21-18(27)36/h7-9H,1-6H2,(H,19,34)(H,20,35)(H,21,36)(H3,22,23,24,44)
InChIKey
OUDPGYKBERHYDG-UHFFFAOYSA-N
Compound name
3-[2-[bis[2-(5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)ethylamino]phosphinothioylamino]ethyl]-5-nitro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.086 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.09328 225.9
[M+Na]+ 683.07522 230.7
[M-H]- 659.07872 224.0
[M+NH4]+ 678.11982 230.0
[M+K]+ 699.04916 221.1
[M+H-H2O]+ 643.08326 214.7
[M+HCOO]- 705.08420 231.8
[M+CH3COO]- 719.09985 243.7
[M+Na-2H]- 681.06067 258.9
[M]+ 660.08545 276.2
[M]- 660.08655 276.2
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.