CID 512122

Phosphinecarboxylic acid, bis(1-methylethoxy)-, 4-nitrophenyl ester, oxide

Structural Information

Molecular Formula
C13H18NO7P
SMILES
CC(C)OP(=O)(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])OC(C)C
InChI
InChI=1S/C13H18NO7P/c1-9(2)20-22(18,21-10(3)4)13(15)19-12-7-5-11(6-8-12)14(16)17/h5-10H,1-4H3
InChIKey
DQACQTNYLKASSY-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) di(propan-2-yloxy)phosphorylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

331.0821 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08938 170.5
[M+Na]+ 354.07132 174.9
[M-H]- 330.07482 173.1
[M+NH4]+ 349.11592 179.0
[M+K]+ 370.04526 172.1
[M+H-H2O]+ 314.07936 166.4
[M+HCOO]- 376.08030 187.1
[M+CH3COO]- 390.09595 202.7
[M+Na-2H]- 352.05677 173.1
[M]+ 331.08155 175.5
[M]- 331.08265 175.5
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

patents stripe