CID 385492

Nsc676741

Structural Information

Molecular Formula
C17H20BrN2O5P
SMILES
CCOP(=O)(C(C1=CC(=CC=C1)[N+](=O)[O-])NC2=CC=C(C=C2)Br)OCC
InChI
InChI=1S/C17H20BrN2O5P/c1-3-24-26(23,25-4-2)17(19-15-10-8-14(18)9-11-15)13-6-5-7-16(12-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3
InChIKey
WVDHHQRUEMRVLK-UHFFFAOYSA-N
Compound name
4-bromo-N-[diethoxyphosphoryl-(3-nitrophenyl)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.02933 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03661 201.3
[M+Na]+ 465.01855 207.3
[M-H]- 441.02205 208.6
[M+NH4]+ 460.06315 213.2
[M+K]+ 480.99249 192.9
[M+H-H2O]+ 425.02659 199.8
[M+HCOO]- 487.02753 226.2
[M+CH3COO]- 501.04318 220.5
[M+Na-2H]- 463.00400 205.1
[M]+ 442.02878 221.9
[M]- 442.02988 221.9
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.