CID 1268078

3-formyl-6-nitrochromone

Structural Information

Molecular Formula
C10H5NO5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C(=CO2)C=O
InChI
InChI=1S/C10H5NO5/c12-4-6-5-16-9-2-1-7(11(14)15)3-8(9)10(6)13/h1-5H
InChIKey
JBDRQGWTNRIJRV-UHFFFAOYSA-N
Compound name
6-nitro-4-oxochromene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

219.01677 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.02405 138.9
[M+Na]+ 242.00599 148.8
[M-H]- 218.00949 145.2
[M+NH4]+ 237.05059 156.4
[M+K]+ 257.97993 143.7
[M+H-H2O]+ 202.01403 137.2
[M+HCOO]- 264.01497 164.1
[M+CH3COO]- 278.03062 181.2
[M+Na-2H]- 239.99144 149.9
[M]+ 219.01622 141.5
[M]- 219.01732 141.5
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