CID 2799766

3-nitrocoumarin

Structural Information

Molecular Formula
C9H5NO4
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)[N+](=O)[O-]
InChI
InChI=1S/C9H5NO4/c11-9-7(10(12)13)5-6-3-1-2-4-8(6)14-9/h1-5H
InChIKey
YTCVPEZECJYZRK-UHFFFAOYSA-N
Compound name
3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

298
Patents

191.02185 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.029126 132.3
[M+Na]+ 214.011068 141.7
[M-H]- 190.014574 138.4
[M+NH4]+ 209.055673 150.9
[M+K]+ 229.985008 136.8
[M+H-H2O]+ 174.019110 130.9
[M+HCOO]- 236.020051 157.6
[M+CH3COO]- 250.035701 175.8
[M+Na-2H]- 211.996516 144.3
[M]+ 191.02130142 133.5
[M]- 191.02239858 133.5
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