CID 5468940

Nsc679533

Structural Information

Molecular Formula
C22H22NO7PS
SMILES
COP(=O)(/C=C/C1=CN(C(=C1)C(=O)OCC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)OC
InChI
InChI=1S/C22H22NO7PS/c1-28-31(25,29-2)14-13-19-15-21(22(24)30-17-18-9-5-3-6-10-18)23(16-19)32(26,27)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/b14-13+
InChIKey
CPEWHUZWBUCGMW-BUHFOSPRSA-N
Compound name
benzyl 1-(benzenesulfonyl)-4-[(E)-2-dimethoxyphosphorylethenyl]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.08545 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.09273 208.5
[M+Na]+ 498.07467 213.8
[M-H]- 474.07817 215.9
[M+NH4]+ 493.11927 216.7
[M+K]+ 514.04861 210.9
[M+H-H2O]+ 458.08271 197.0
[M+HCOO]- 520.08365 229.4
[M+CH3COO]- 534.09930 227.8
[M+Na-2H]- 496.06012 207.5
[M]+ 475.08490 216.6
[M]- 475.08600 216.6
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.