CID 382150

Nsc669596

Structural Information

Molecular Formula
C17H23N2O7PS
SMILES
CCOP(=O)(C(CC1=CN(C=N1)S(=O)(=O)C2=CC=C(C=C2)C)C(=O)O)OCC
InChI
InChI=1S/C17H23N2O7PS/c1-4-25-27(22,26-5-2)16(17(20)21)10-14-11-19(12-18-14)28(23,24)15-8-6-13(3)7-9-15/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,20,21)
InChIKey
PGDDNJRQZUMHIS-UHFFFAOYSA-N
Compound name
2-diethoxyphosphoryl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.09634 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10362 194.7
[M+Na]+ 453.08556 199.7
[M-H]- 429.08906 196.7
[M+NH4]+ 448.13016 203.2
[M+K]+ 469.05950 198.2
[M+H-H2O]+ 413.09360 184.7
[M+HCOO]- 475.09454 212.0
[M+CH3COO]- 489.11019 220.4
[M+Na-2H]- 451.07101 192.9
[M]+ 430.09579 203.0
[M]- 430.09689 203.0
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.