CID 95990

3-(3-nitrobenzylidene)pentane-2,4-dione

Structural Information

Molecular Formula
C12H11NO4
SMILES
CC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C12H11NO4/c1-8(14)12(9(2)15)7-10-4-3-5-11(6-10)13(16)17/h3-7H,1-2H3
InChIKey
UXGCGDAMTXPIIJ-UHFFFAOYSA-N
Compound name
3-[(3-nitrophenyl)methylidene]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

46
Patents

233.0688 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 149.2
[M+Na]+ 256.05802 160.7
[M+NH4]+ 251.10262 155.4
[M+K]+ 272.03196 158.9
[M-H]- 232.06152 150.6
[M+Na-2H]- 254.04347 153.5
[M]+ 233.06825 150.8
[M]- 233.06935 150.8
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