CID 595897

5-nitro-1-benzofuran

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1=CC2=C(C=CO2)C=C1[N+](=O)[O-]
InChI
InChI=1S/C8H5NO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H
InChIKey
LPMMCJSIUVQZFD-UHFFFAOYSA-N
Compound name
5-nitro-1-benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

296
Patents

163.02695 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.034226 127.1
[M+Na]+ 186.016168 136.8
[M-H]- 162.019674 133.3
[M+NH4]+ 181.060773 148.6
[M+K]+ 201.990108 132.1
[M+H-H2O]+ 146.024210 126.6
[M+HCOO]- 208.025151 154.5
[M+CH3COO]- 222.040801 170.1
[M+Na-2H]- 184.001616 138.8
[M]+ 163.02640142 128.9
[M]- 163.02749858 128.9
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