CID 4384851

1-(4-methyl-3-nitro-phenyl)-2-phenyl-ethane-1,2-dione

Structural Information

Molecular Formula
C15H11NO4
SMILES
CC1=C(C=C(C=C1)C(=O)C(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
JWRFKIOVIXSJAH-UHFFFAOYSA-N
Compound name
1-(4-methyl-3-nitrophenyl)-2-phenylethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

269.06882 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07610 158.2
[M+Na]+ 292.05804 164.3
[M-H]- 268.06154 165.1
[M+NH4]+ 287.10264 173.1
[M+K]+ 308.03198 157.6
[M+H-H2O]+ 252.06608 155.1
[M+HCOO]- 314.06702 182.0
[M+CH3COO]- 328.08267 192.5
[M+Na-2H]- 290.04349 162.9
[M]+ 269.06827 157.3
[M]- 269.06937 157.3
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