CID 116547

2-isopropyl-5-nitrobenzyl chloride

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

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

InChI

InChI=1S/C10H12ClNO2/c1-7(2)10-4-3-9(12(13)14)5-8(10)6-11/h3-5,7H,6H2,1-2H3

InChIKey

BCSRQPDGMAVORY-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4-nitro-1-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 213.05565 Da
Monoisotopic Mass: 3.3
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]+	214.062926	144.6
[M+Na]+	236.044868	152.5
[M-H]-	212.048374	148.2
[M+NH4]+	231.089473	163.7
[M+K]+	252.018808	145.4
[M+H-H2O]+	196.052910	144.7
[M+HCOO]-	258.053851	164.4
[M+CH3COO]-	272.069501	182.6
[M+Na-2H]-	234.030316	149.7
[M]+	213.05510142	146.0
[M]-	213.05619858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe