CID 445100

Ethanaminium, 2-[[hydroxy(4-nitrophenoxy)phosphinyl]oxy]-n,n,n-trimethyl-, inner salt

Structural Information

Molecular Formula
C11H18N2O6P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1
InChIKey
NAIXASFEPQPICN-UHFFFAOYSA-O
Compound name
2-[hydroxy-(4-nitrophenoxy)phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

1423
Patents

305.09024 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09752 163.4
[M+Na]+ 328.07946 168.4
[M-H]- 304.08296 166.6
[M+NH4]+ 323.12406 182.5
[M+K]+ 344.05340 159.0
[M+H-H2O]+ 288.08750 162.4
[M+HCOO]- 350.08844 205.1
[M+CH3COO]- 364.10409 192.6
[M+Na-2H]- 326.06491 175.1
[M]+ 305.08969 165.5
[M]- 305.09079 165.5
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