CID 369549

Nsc641410

Structural Information

Molecular Formula
C17H23BrNO7P
SMILES
CCOP(=O)(C(C(=O)C(=O)NC1=C(C=C(C=C1C)Br)C)C(=O)OC)OCC
InChI
InChI=1S/C17H23BrNO7P/c1-6-25-27(23,26-7-2)15(17(22)24-5)14(20)16(21)19-13-10(3)8-12(18)9-11(13)4/h8-9,15H,6-7H2,1-5H3,(H,19,21)
InChIKey
BWAYFKSLZWCBKV-UHFFFAOYSA-N
Compound name
methyl 4-(4-bromo-2,6-dimethylanilino)-2-diethoxyphosphoryl-3,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.03955 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.04683 201.1
[M+Na]+ 486.02877 208.4
[M-H]- 462.03227 205.5
[M+NH4]+ 481.07337 213.4
[M+K]+ 502.00271 199.6
[M+H-H2O]+ 446.03681 196.4
[M+HCOO]- 508.03775 222.3
[M+CH3COO]- 522.05340 231.4
[M+Na-2H]- 484.01422 197.7
[M]+ 463.03900 226.8
[M]- 463.04010 226.8
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.