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 167.1
[M+Na]+ 351.02575 174.4
[M-H]- 327.02925 171.8
[M+NH4]+ 346.07035 180.9
[M+K]+ 366.99969 168.4
[M+H-H2O]+ 311.03379 165.9
[M+HCOO]- 373.03473 185.8
[M+CH3COO]- 387.05038 197.5
[M+Na-2H]- 349.01120 175.0
[M]+ 328.03598 172.0
[M]- 328.03708 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