CID 68191

Neophyl chloride

Structural Information

Molecular Formula

C₁₀H₁₃Cl

SMILES

CC(C)(CCl)C1=CC=CC=C1

InChI

InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

InChIKey

DNXXUUPUQXSUFH-UHFFFAOYSA-N

Compound name

(1-chloro-2-methylpropan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 234
Patents: 168.07057 Da
Monoisotopic Mass: 4.2
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]+	169.07785	134.6
[M+Na]+	191.05979	143.0
[M-H]-	167.06329	138.2
[M+NH4]+	186.10439	156.3
[M+K]+	207.03373	139.2
[M+H-H2O]+	151.06783	130.4
[M+HCOO]-	213.06877	152.7
[M+CH3COO]-	227.08442	178.8
[M+Na-2H]-	189.04524	142.5
[M]+	168.07002	136.4
[M]-	168.07112	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe