CID 382146

Nsc669591

Structural Information

Molecular Formula
C19H27N2O7PS
SMILES
CCOC(=O)C(CC1=CN(C=N1)S(=O)(=O)C2=CC=C(C=C2)C)P(=O)(OCC)OCC
InChI
InChI=1S/C19H27N2O7PS/c1-5-26-19(22)18(29(23,27-6-2)28-7-3)12-16-13-21(14-20-16)30(24,25)17-10-8-15(4)9-11-17/h8-11,13-14,18H,5-7,12H2,1-4H3
InChIKey
KZCMWRJJNLJDQV-UHFFFAOYSA-N
Compound name
ethyl 2-diethoxyphosphoryl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.12766 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13494 203.4
[M+Na]+ 481.11688 208.1
[M-H]- 457.12038 206.5
[M+NH4]+ 476.16148 211.6
[M+K]+ 497.09082 207.0
[M+H-H2O]+ 441.12492 192.8
[M+HCOO]- 503.12586 221.6
[M+CH3COO]- 517.14151 227.7
[M+Na-2H]- 479.10233 201.1
[M]+ 458.12711 214.1
[M]- 458.12821 214.1
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.