CID 619653

327049-94-5

Structural Information

Molecular Formula
C11H6ClNO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C2=CC=C(O2)C=O
InChI
InChI=1S/C11H6ClNO4/c12-10-5-7(13(15)16)1-3-9(10)11-4-2-8(6-14)17-11/h1-6H
InChIKey
YLWXKADRQFEWGM-UHFFFAOYSA-N
Compound name
5-(2-chloro-4-nitrophenyl)furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

250.99854 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.005816 152.6
[M+Na]+ 273.987758 162.1
[M-H]- 249.991264 160.6
[M+NH4]+ 269.032363 170.1
[M+K]+ 289.961698 155.1
[M+H-H2O]+ 233.995800 151.7
[M+HCOO]- 295.996741 174.6
[M+CH3COO]- 310.012391 184.8
[M+Na-2H]- 271.973206 159.0
[M]+ 250.99799142 156.1
[M]- 250.99908858 156.1
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