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]+ 268.08156 154.9
[M+Na]+ 290.06350 162.6
[M-H]- 266.06700 159.3
[M+NH4]+ 285.10810 173.5
[M+K]+ 306.03744 158.2
[M+H-H2O]+ 250.07154 155.1
[M+HCOO]- 312.07248 176.2
[M+CH3COO]- 326.08813 187.4
[M+Na-2H]- 288.04895 162.1
[M]+ 267.07373 157.3
[M]- 267.07483 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.