CID 59341378

90483-98-0

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)7-4-5-2-1-3-6(10(13)14)8(5)15-7/h1-4H,(H,11,12)
InChIKey
ILIVDVZLSDYKJX-UHFFFAOYSA-N
Compound name
7-nitro-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

207.01677 Da
Monoisotopic Mass

2.0
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

literature stripe

Patent stripe

patents stripe