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 198.0
[M+Na]+ 471.04687 202.6
[M-H]- 447.05037 205.4
[M+NH4]+ 466.09147 205.8
[M+K]+ 487.02081 197.1
[M+H-H2O]+ 431.05491 194.8
[M+HCOO]- 493.05585 214.9
[M+CH3COO]- 507.07150 220.4
[M+Na-2H]- 469.03232 204.4
[M]+ 448.05710 204.4
[M]- 448.05820 204.4
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