CID 138424

Chloropentamethylbenzene

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

CC1=C(C(=C(C(=C1C)C)Cl)C)C

InChI

InChI=1S/C11H15Cl/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3

InChIKey

GWKDRPNLSOEGRT-UHFFFAOYSA-N

Compound name

1-chloro-2,3,4,5,6-pentamethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 182.08623 Da
Monoisotopic Mass: 4.4
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	134.7
[M+Na]+	205.075448	146.9
[M-H]-	181.078954	139.7
[M+NH4]+	200.120053	157.3
[M+K]+	221.049388	142.8
[M+H-H2O]+	165.083490	131.2
[M+HCOO]-	227.084431	154.1
[M+CH3COO]-	241.100081	187.1
[M+Na-2H]-	203.060896	138.3
[M]+	182.08568142	139.3
[M]-	182.08677858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe