CID 107046

2-sec-butyl-5-nitrobenzyl methyl ether

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCC(C)C1=C(C=C(C=C1)[N+](=O)[O-])COC

InChI

InChI=1S/C12H17NO3/c1-4-9(2)12-6-5-11(13(14)15)7-10(12)8-16-3/h5-7,9H,4,8H2,1-3H3

InChIKey

CKYQQSJXQJDXNK-UHFFFAOYSA-N

Compound name

1-butan-2-yl-2-(methoxymethyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 223.12085 Da
Monoisotopic Mass: 3.1
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]+	224.128126	150.5
[M+Na]+	246.110068	157.1
[M-H]-	222.113574	154.3
[M+NH4]+	241.154673	168.4
[M+K]+	262.084008	151.8
[M+H-H2O]+	206.118110	149.0
[M+HCOO]-	268.119051	174.5
[M+CH3COO]-	282.134701	186.8
[M+Na-2H]-	244.095516	155.3
[M]+	223.12030142	152.0
[M]-	223.12139858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.