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

4
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

literature stripe

Patent stripe

patents stripe