CID 3057419

74038-38-3

Structural Information

Molecular Formula
C13H17N2O5P
SMILES
CCOP(=O)(CCCCC#N)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H17N2O5P/c1-2-19-21(18,11-5-3-4-10-14)20-13-8-6-12(7-9-13)15(16)17/h6-9H,2-5,11H2,1H3
InChIKey
GLGWHNSGJCDPPY-UHFFFAOYSA-N
Compound name
5-[ethoxy-(4-nitrophenoxy)phosphoryl]pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09478 169.1
[M+Na]+ 335.07672 176.1
[M-H]- 311.08022 170.9
[M+NH4]+ 330.12132 181.8
[M+K]+ 351.05066 170.7
[M+H-H2O]+ 295.08476 158.0
[M+HCOO]- 357.08570 193.6
[M+CH3COO]- 371.10135 209.8
[M+Na-2H]- 333.06217 173.7
[M]+ 312.08695 168.2
[M]- 312.08805 168.2
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.