CID 5712222

85507-69-3

Structural Information

Molecular Formula
C16H13NO3
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H13NO3/c1-12-5-8-14(9-6-12)16(18)10-7-13-3-2-4-15(11-13)17(19)20/h2-11H,1H3/b10-7+
InChIKey
SGCDUQWVNMXCOR-JXMROGBWSA-N
Compound name
(E)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2
Patents

267.08954 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 160.7
[M+Na]+ 290.07876 167.0
[M-H]- 266.08226 167.4
[M+NH4]+ 285.12336 176.0
[M+K]+ 306.05270 158.9
[M+H-H2O]+ 250.08680 157.5
[M+HCOO]- 312.08774 185.0
[M+CH3COO]- 326.10339 192.0
[M+Na-2H]- 288.06421 165.8
[M]+ 267.08899 159.4
[M]- 267.09009 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe