CID 9979682

Ns00116479

Structural Information

Molecular Formula
C17H16BrN2O4P
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C#N)O
InChI
InChI=1S/C17H16BrN2O4P/c1-2-24-25(22,23)11-12-3-5-13(6-4-12)17(21)20-16-8-7-15(18)9-14(16)10-19/h3-9H,2,11H2,1H3,(H,20,21)(H,22,23)
InChIKey
MSDJJQRZCRBFCL-UHFFFAOYSA-N
Compound name
[4-[(4-bromo-2-cyanophenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

422.0031 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.01038 193.3
[M+Na]+ 444.99232 203.8
[M-H]- 420.99582 197.2
[M+NH4]+ 440.03692 204.8
[M+K]+ 460.96626 191.2
[M+H-H2O]+ 405.00036 182.1
[M+HCOO]- 467.00130 214.5
[M+CH3COO]- 481.01695 228.2
[M+Na-2H]- 442.97777 193.3
[M]+ 422.00255 206.5
[M]- 422.00365 206.5
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.