CID 3017887

4-(1-chloro-2-methylpropyl)toluene

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

CC1=CC=C(C=C1)C(C(C)C)Cl

InChI

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

InChIKey

AAGFTZAYXBVFGB-UHFFFAOYSA-N

Compound name

1-(1-chloro-2-methylpropyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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]+	183.093506	138.2
[M+Na]+	205.075448	146.1
[M-H]-	181.078954	141.8
[M+NH4]+	200.120053	159.4
[M+K]+	221.049388	142.6
[M+H-H2O]+	165.083490	133.7
[M+HCOO]-	227.084431	155.6
[M+CH3COO]-	241.100081	184.2
[M+Na-2H]-	203.060896	141.9
[M]+	182.08568142	140.0
[M]-	182.08677858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe