CID 2757748

4-chloropentylbenzene

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

CCCCCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H15Cl/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3

InChIKey

GPRIKJSAAYMDPC-UHFFFAOYSA-N

Compound name

1-chloro-4-pentylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 182.08623 Da
Monoisotopic Mass: 4.7
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	138.6
[M+Na]+	205.07545	147.0
[M-H]-	181.07895	141.9
[M+NH4]+	200.12005	159.8
[M+K]+	221.04939	142.6
[M+H-H2O]+	165.08349	133.8
[M+HCOO]-	227.08443	157.9
[M+CH3COO]-	241.10008	182.5
[M+Na-2H]-	203.06090	144.7
[M]+	182.08568	141.6
[M]-	182.08678	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe