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

66
Patents

207.01677 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.02405 136.7
[M+Na]+ 230.00599 146.0
[M-H]- 206.00949 141.8
[M+NH4]+ 225.05059 155.7
[M+K]+ 245.97993 141.1
[M+H-H2O]+ 190.01403 136.2
[M+HCOO]- 252.01497 161.8
[M+CH3COO]- 266.03062 175.5
[M+Na-2H]- 227.99144 146.1
[M]+ 207.01622 138.8
[M]- 207.01732 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