CID 121631

4h-1-benzopyran-2-carboxylic acid, 6-nitro-4-oxo-, ethyl ester

Structural Information

Molecular Formula
C12H9NO6
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO6/c1-2-18-12(15)11-6-9(14)8-5-7(13(16)17)3-4-10(8)19-11/h3-6H,2H2,1H3
InChIKey
RWGUGNHDBXRLSD-UHFFFAOYSA-N
Compound name
ethyl 6-nitro-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

263.043 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05028 151.6
[M+Na]+ 286.03222 160.1
[M-H]- 262.03572 157.6
[M+NH4]+ 281.07682 167.1
[M+K]+ 302.00616 155.7
[M+H-H2O]+ 246.04026 149.4
[M+HCOO]- 308.04120 175.2
[M+CH3COO]- 322.05685 189.6
[M+Na-2H]- 284.01767 160.5
[M]+ 263.04245 155.5
[M]- 263.04355 155.5
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