CID 76388729

2-ethylbutyl (2s)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

Structural Information

Molecular Formula
C21H27N2O7P
SMILES
CCC(CC)COC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H27N2O7P/c1-4-17(5-2)15-28-21(24)16(3)22-31(27,29-19-9-7-6-8-10-19)30-20-13-11-18(12-14-20)23(25)26/h6-14,16-17H,4-5,15H2,1-3H3,(H,22,27)
InChIKey
CSURKLFFMMBEFL-UHFFFAOYSA-N
Compound name
2-ethylbutyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

450.15558 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.16286 204.3
[M+Na]+ 473.14480 204.3
[M-H]- 449.14830 208.6
[M+NH4]+ 468.18940 211.2
[M+K]+ 489.11874 199.9
[M+H-H2O]+ 433.15284 196.9
[M+HCOO]- 495.15378 229.9
[M+CH3COO]- 509.16943 227.3
[M+Na-2H]- 471.13025 205.8
[M]+ 450.15503 207.9
[M]- 450.15613 207.9
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

patents stripe