CID 81939

7435-83-8

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

CC1=CC(=C(C(=C1C)CCl)C)C

InChI

InChI=1S/C11H15Cl/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6H2,1-4H3

InChIKey

UGAPPXGBBWAIGT-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1,2,4,5-tetramethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 154
Patents: 182.08623 Da
Monoisotopic Mass: 4.6
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	135.9
[M+Na]+	205.075448	147.1
[M-H]-	181.078954	140.5
[M+NH4]+	200.120053	158.2
[M+K]+	221.049388	142.9
[M+H-H2O]+	165.083490	132.1
[M+HCOO]-	227.084431	155.3
[M+CH3COO]-	241.100081	185.9
[M+Na-2H]-	203.060896	140.1
[M]+	182.08568142	140.1
[M]-	182.08677858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe