CID 9838389

Nebicapone

Structural Information

Molecular Formula
C14H11NO5
SMILES
C1=CC=C(C=C1)CC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2
InChIKey
MRFOLGFFTUGAEB-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxy-5-nitrophenyl)-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

351
Patents

273.06372 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07100 157.4
[M+Na]+ 296.05294 163.8
[M-H]- 272.05644 162.0
[M+NH4]+ 291.09754 171.1
[M+K]+ 312.02688 156.3
[M+H-H2O]+ 256.06098 154.7
[M+HCOO]- 318.06192 179.5
[M+CH3COO]- 332.07757 187.7
[M+Na-2H]- 294.03839 162.5
[M]+ 273.06317 155.7
[M]- 273.06427 155.7
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