CID 3084858

42187-33-7

Structural Information

Molecular Formula

C₁₅H₁₃NO₃

SMILES

CC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

InChI

InChI=1S/C15H13NO3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h3-9H,1-2H3

InChIKey

NBDNYHATMBDUEB-UHFFFAOYSA-N

Compound name

(3,4-dimethylphenyl)-(3-nitrophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 255.08954 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	256.096816	156.0
[M+Na]+	278.078758	163.3
[M-H]-	254.082264	163.3
[M+NH4]+	273.123363	172.1
[M+K]+	294.052698	156.1
[M+H-H2O]+	238.086800	153.2
[M+HCOO]-	300.087741	180.5
[M+CH3COO]-	314.103391	191.8
[M+Na-2H]-	276.064206	161.1
[M]+	255.08899142	155.6
[M]-	255.09008858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe