CID 92075

O-tert-butylbenzylchloride

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

CC(C)(C)C1=CC=CC=C1CCl

InChI

InChI=1S/C11H15Cl/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-7H,8H2,1-3H3

InChIKey

FCNALCYSVKFCNX-UHFFFAOYSA-N

Compound name

1-tert-butyl-2-(chloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 182.08623 Da
Monoisotopic Mass: 4.0
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]+	183.09351	138.7
[M+Na]+	205.07545	147.7
[M-H]-	181.07895	142.5
[M+NH4]+	200.12005	160.2
[M+K]+	221.04939	143.7
[M+H-H2O]+	165.08349	134.6
[M+HCOO]-	227.08443	156.5
[M+CH3COO]-	241.10008	182.2
[M+Na-2H]-	203.06090	145.4
[M]+	182.08568	141.2
[M]-	182.08678	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe