CID 3064769

Glycine, n-((2-acetyl-7-((4-nitrophenyl)methoxy)-4-benzofuranyl)sulfonyl)-

Structural Information

Molecular Formula
C19H16N2O9S
SMILES
CC(=O)C1=CC2=C(C=CC(=C2O1)OCC3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C19H16N2O9S/c1-11(22)16-8-14-17(31(27,28)20-9-18(23)24)7-6-15(19(14)30-16)29-10-12-2-4-13(5-3-12)21(25)26/h2-8,20H,9-10H2,1H3,(H,23,24)
InChIKey
VVSHBXDHPYLYGA-UHFFFAOYSA-N
Compound name
2-[[2-acetyl-7-[(4-nitrophenyl)methoxy]-1-benzofuran-4-yl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

448.05765 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.06493 194.3
[M+Na]+ 471.04687 203.9
[M+NH4]+ 466.09147 197.2
[M+K]+ 487.02081 204.5
[M-H]- 447.05037 196.7
[M+Na-2H]- 469.03232 197.4
[M]+ 448.05710 196.2
[M]- 448.05820 196.2
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

patents stripe