CID 257720

4-(benzyloxy)-2-methyl-1-nitrobenzene

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H13NO3/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

InChIKey

PBAXHOUGHZKSRP-UHFFFAOYSA-N

Compound name

2-methyl-1-nitro-4-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 243.08954 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]+	244.096816	153.5
[M+Na]+	266.078758	160.3
[M-H]-	242.082264	160.4
[M+NH4]+	261.123363	170.0
[M+K]+	282.052698	153.4
[M+H-H2O]+	226.086800	150.4
[M+HCOO]-	288.087741	179.1
[M+CH3COO]-	302.103391	187.9
[M+Na-2H]-	264.064206	160.9
[M]+	243.08899142	153.6
[M]-	243.09008858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe