CID 361616

Nsc624801

Structural Information

Molecular Formula
C12H13NO6
SMILES
CCOC(=O)C1C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])(C)O
InChI
InChI=1S/C12H13NO6/c1-3-18-11(14)10-12(2,15)8-6-7(13(16)17)4-5-9(8)19-10/h4-6,10,15H,3H2,1-2H3
InChIKey
KBDXTNCJOUVONL-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxy-3-methyl-5-nitro-2H-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.07428 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.081556 154.9
[M+Na]+ 290.063498 162.6
[M-H]- 266.067004 159.3
[M+NH4]+ 285.108103 173.5
[M+K]+ 306.037438 158.2
[M+H-H2O]+ 250.071540 155.1
[M+HCOO]- 312.072481 176.2
[M+CH3COO]- 326.088131 187.4
[M+Na-2H]- 288.048946 162.1
[M]+ 267.07373142 157.3
[M]- 267.07482858 157.3
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

No patent data available for this compound.