CID 385495

Nsc676744

Structural Information

Molecular Formula
C17H20FN2O5P
SMILES
CCOP(=O)(C(C1=CC(=CC=C1)[N+](=O)[O-])NC2=CC=C(C=C2)F)OCC
InChI
InChI=1S/C17H20FN2O5P/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
RZTGUESPNWQMKU-UHFFFAOYSA-N
Compound name
N-[diethoxyphosphoryl-(3-nitrophenyl)methyl]-4-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.10938 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11666 185.6
[M+Na]+ 405.09860 189.2
[M-H]- 381.10210 189.5
[M+NH4]+ 400.14320 196.1
[M+K]+ 421.07254 183.0
[M+H-H2O]+ 365.10664 178.2
[M+HCOO]- 427.10758 212.9
[M+CH3COO]- 441.12323 215.4
[M+Na-2H]- 403.08405 189.1
[M]+ 382.10883 186.6
[M]- 382.10993 186.6
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.