CID 20536041

1866-01-9

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

CC1=C(C=C(C=C1)C(C)C)CCl

InChI

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

InChIKey

LZQCWOMPPBNFOA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 182.08623 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]+	183.093506	137.6
[M+Na]+	205.075448	146.7
[M-H]-	181.078954	141.5
[M+NH4]+	200.120053	159.1
[M+K]+	221.049388	142.8
[M+H-H2O]+	165.083490	133.3
[M+HCOO]-	227.084431	156.0
[M+CH3COO]-	241.100081	184.5
[M+Na-2H]-	203.060896	141.9
[M]+	182.08568142	140.4
[M]-	182.08677858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe