CID 13190726

64209-68-3

Structural Information

Molecular Formula
C9H5NO5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])OC(=C2)C(=O)O
InChI
InChI=1S/C9H5NO5/c11-9(12)8-3-5-1-2-6(10(13)14)4-7(5)15-8/h1-4H,(H,11,12)
InChIKey
KROYLRGNLSKXHM-UHFFFAOYSA-N
Compound name
6-nitro-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

207.01677 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.024046 136.7
[M+Na]+ 230.005988 146.0
[M-H]- 206.009494 141.8
[M+NH4]+ 225.050593 155.7
[M+K]+ 245.979928 141.1
[M+H-H2O]+ 190.014030 136.2
[M+HCOO]- 252.014971 161.8
[M+CH3COO]- 266.030621 175.5
[M+Na-2H]- 227.991436 146.1
[M]+ 207.01622142 138.8
[M]- 207.01731858 138.8
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