CID 76402

3,6-bis(chloromethyl)durene

Structural Information

Molecular Formula

C₁₂H₁₆Cl₂

SMILES

CC1=C(C(=C(C(=C1CCl)C)C)CCl)C

InChI

InChI=1S/C12H16Cl2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6H2,1-4H3

InChIKey

PGFAKOSRZYDFLR-UHFFFAOYSA-N

Compound name

1,4-bis(chloromethyl)-2,3,5,6-tetramethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 137
Patents: 230.06291 Da
Monoisotopic Mass: 4.2
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]+	231.07019	147.8
[M+Na]+	253.05213	164.3
[M+NH4]+	248.09673	157.8
[M+K]+	269.02607	155.0
[M-H]-	229.05563	151.2
[M+Na-2H]-	251.03758	154.9
[M]+	230.06236	152.0
[M]-	230.06346	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe