CID 6444945

Brn 1010854

Structural Information

Molecular Formula
C13H12N2O4
SMILES
C1CCC2=C(C1)N=C(O2)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O4/c16-15(17)13-8-6-9(18-13)5-7-12-14-10-3-1-2-4-11(10)19-12/h5-8H,1-4H2/b7-5+
InChIKey
QVIVFEVSUSITBV-FNORWQNLSA-N
Compound name
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0797 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08698 156.4
[M+Na]+ 283.06892 163.7
[M-H]- 259.07242 164.4
[M+NH4]+ 278.11352 172.5
[M+K]+ 299.04286 158.6
[M+H-H2O]+ 243.07696 154.5
[M+HCOO]- 305.07790 179.3
[M+CH3COO]- 319.09355 186.7
[M+Na-2H]- 281.05437 163.4
[M]+ 260.07915 157.1
[M]- 260.08025 157.1
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.