CID 3064770

Glycine, n-((2-ethyl-5-nitro-3-benzofuranyl)sulfonyl)-

Structural Information

Molecular Formula
C12H12N2O7S
SMILES
CCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C12H12N2O7S/c1-2-9-12(22(19,20)13-6-11(15)16)8-5-7(14(17)18)3-4-10(8)21-9/h3-5,13H,2,6H2,1H3,(H,15,16)
InChIKey
RNIKMBIPWREMFE-UHFFFAOYSA-N
Compound name
2-[(2-ethyl-5-nitro-1-benzofuran-3-yl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

328.03653 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04381 166.4
[M+Na]+ 351.02575 175.7
[M+NH4]+ 346.07035 171.0
[M+K]+ 366.99969 176.2
[M-H]- 327.02925 167.6
[M+Na-2H]- 349.01120 168.2
[M]+ 328.03598 168.0
[M]- 328.03708 168.0
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

patents stripe