CID 20375487

Schembl11431032

Structural Information

Molecular Formula
C9H10Cl2
SMILES
CC1=CC(=C(C=C1CCl)Cl)C
InChI
InChI=1S/C9H10Cl2/c1-6-3-7(2)9(11)4-8(6)5-10/h3-4H,5H2,1-2H3
InChIKey
GGCMNCCMYGTHTO-UHFFFAOYSA-N
Compound name
1-chloro-5-(chloromethyl)-2,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

188.01596 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe