CID 6445608

R 5211

Structural Information

Molecular Formula
C13H13NO5
SMILES
CC1=C(OC2=C1C=CC(=C2OC)OC)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C13H13NO5/c1-8-9-4-5-11(17-2)13(18-3)12(9)19-10(8)6-7-14(15)16/h4-7H,1-3H3/b7-6+
InChIKey
DCZHTVCQWUAXFZ-VOTSOKGWSA-N
Compound name
6,7-dimethoxy-3-methyl-2-[(E)-2-nitroethenyl]-1-benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07938 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08666 156.4
[M+Na]+ 286.06860 166.5
[M-H]- 262.07210 162.9
[M+NH4]+ 281.11320 174.6
[M+K]+ 302.04254 161.1
[M+H-H2O]+ 246.07664 155.3
[M+HCOO]- 308.07758 182.5
[M+CH3COO]- 322.09323 191.2
[M+Na-2H]- 284.05405 163.9
[M]+ 263.07883 163.0
[M]- 263.07993 163.0
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

No patent data available for this compound.