CID 13682009

13372-43-5

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

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

InChI

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

InChIKey

NFTKGGIZJUQSOT-UHFFFAOYSA-N

Compound name

1-(1-chloroethyl)-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
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]+	183.09351	138.2
[M+Na]+	205.07545	146.1
[M-H]-	181.07895	141.8
[M+NH4]+	200.12005	159.4
[M+K]+	221.04939	142.6
[M+H-H2O]+	165.08349	133.7
[M+HCOO]-	227.08443	155.6
[M+CH3COO]-	241.10008	184.2
[M+Na-2H]-	203.06090	141.9
[M]+	182.08568	140.0
[M]-	182.08678	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe