CID 385493

Nsc676742

Structural Information

Molecular Formula
C17H21N2O5P
SMILES
CCOP(=O)(C(C1=CC=CC=C1)NC2=CC(=CC=C2)[N+](=O)[O-])OCC
InChI
InChI=1S/C17H21N2O5P/c1-3-23-25(22,24-4-2)17(14-9-6-5-7-10-14)18-15-11-8-12-16(13-15)19(20)21/h5-13,17-18H,3-4H2,1-2H3
InChIKey
PPUIQPHUSHPJKF-UHFFFAOYSA-N
Compound name
N-[diethoxyphosphoryl(phenyl)methyl]-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

364.1188 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12608 183.1
[M+Na]+ 387.10802 185.7
[M-H]- 363.11152 188.1
[M+NH4]+ 382.15262 194.1
[M+K]+ 403.08196 179.9
[M+H-H2O]+ 347.11606 176.5
[M+HCOO]- 409.11700 211.5
[M+CH3COO]- 423.13265 211.6
[M+Na-2H]- 385.09347 187.8
[M]+ 364.11825 184.8
[M]- 364.11935 184.8
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

No patent data available for this compound.