CID 5077888

3-(2-nitrobenzylidene)-2,4-pentanedione

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)11(9(2)15)7-10-5-3-4-6-12(10)13(16)17/h3-7H,1-2H3
InChIKey
AMQHJMLYYMZWGV-UHFFFAOYSA-N
Compound name
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

233.0688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 149.4
[M+Na]+ 256.05802 155.3
[M-H]- 232.06152 153.0
[M+NH4]+ 251.10262 166.1
[M+K]+ 272.03196 149.7
[M+H-H2O]+ 216.06606 147.9
[M+HCOO]- 278.06700 172.2
[M+CH3COO]- 292.08265 185.5
[M+Na-2H]- 254.04347 152.7
[M]+ 233.06825 148.4
[M]- 233.06935 148.4
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