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

3
Patents

328.03653 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.043806 167.1
[M+Na]+ 351.025748 174.4
[M-H]- 327.029254 171.8
[M+NH4]+ 346.070353 180.9
[M+K]+ 366.999688 168.4
[M+H-H2O]+ 311.033790 165.9
[M+HCOO]- 373.034731 185.8
[M+CH3COO]- 387.050381 197.5
[M+Na-2H]- 349.011196 175.0
[M]+ 328.03598142 172.0
[M]- 328.03707858 172.0
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