CID 146180009

5-chloro-2-(chloromethyl)-1,3-dimethylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

188.01596 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02324 134.0
[M+Na]+ 211.00518 145.4
[M-H]- 187.00868 137.6
[M+NH4]+ 206.04978 155.9
[M+K]+ 226.97912 140.1
[M+H-H2O]+ 171.01322 130.9
[M+HCOO]- 233.01416 148.8
[M+CH3COO]- 247.02981 183.5
[M+Na-2H]- 208.99063 139.1
[M]+ 188.01541 137.9
[M]- 188.01651 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

No literature data available for this compound.

Patent stripe

patents stripe