CID 107047

2-sec-butyl-5-nitrobenzyl chloride

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

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

InChI

InChI=1S/C11H14ClNO2/c1-3-8(2)11-5-4-10(13(14)15)6-9(11)7-12/h4-6,8H,3,7H2,1-2H3

InChIKey

JMCWLVUFEAUUQQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 227.0713 Da
Monoisotopic Mass: 3.8
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]+	228.078576	149.5
[M+Na]+	250.060518	157.1
[M-H]-	226.064024	153.0
[M+NH4]+	245.105123	168.1
[M+K]+	266.034458	149.7
[M+H-H2O]+	210.068560	149.4
[M+HCOO]-	272.069501	169.0
[M+CH3COO]-	286.085151	185.6
[M+Na-2H]-	248.045966	154.1
[M]+	227.07075142	151.3
[M]-	227.07184858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.