CID 369847

Nsc642044

Structural Information

Molecular Formula
C15H19N2O9P
SMILES
CCOP(=O)(C(C(=O)C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OC)OCC
InChI
InChI=1S/C15H19N2O9P/c1-4-25-27(23,26-5-2)13(15(20)24-3)12(18)14(19)16-10-7-6-8-11(9-10)17(21)22/h6-9,13H,4-5H2,1-3H3,(H,16,19)
InChIKey
FFYMTZRIQKPLPP-UHFFFAOYSA-N
Compound name
methyl 2-diethoxyphosphoryl-4-(3-nitroanilino)-3,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.08282 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09010 186.6
[M+Na]+ 425.07204 197.5
[M-H]- 401.07554 194.5
[M+NH4]+ 420.11664 199.6
[M+K]+ 441.04598 188.0
[M+H-H2O]+ 385.08008 175.5
[M+HCOO]- 447.08102 201.0
[M+CH3COO]- 461.09667 215.9
[M+Na-2H]- 423.05749 180.0
[M]+ 402.08227 181.5
[M]- 402.08337 181.5
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.