CID 64213797

Akos013534367

Structural Information

Molecular Formula

C₉H₁₀Cl₂

SMILES

CC1=CC(=C(C=C1Cl)C)CCl

InChI

InChI=1S/C9H10Cl2/c1-6-4-9(11)7(2)3-8(6)5-10/h3-4H,5H2,1-2H3

InChIKey

AWWKIWZMMNGKCO-UHFFFAOYSA-N

Compound name

1-chloro-4-(chloromethyl)-2,5-dimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 188.01596 Da
Monoisotopic Mass: 3.7
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]+	189.023236	134.0
[M+Na]+	211.005178	145.4
[M-H]-	187.008684	137.6
[M+NH4]+	206.049783	155.9
[M+K]+	226.979118	140.1
[M+H-H2O]+	171.013220	130.9
[M+HCOO]-	233.014161	148.8
[M+CH3COO]-	247.029811	183.5
[M+Na-2H]-	208.990626	139.1
[M]+	188.01541142	137.9
[M]-	188.01650858	137.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.