CID 121591730

3,5-dichloro-4-methylbenzyl chloride

Structural Information

Molecular Formula
C8H7Cl3
SMILES
CC1=C(C=C(C=C1Cl)CCl)Cl
InChI
InChI=1S/C8H7Cl3/c1-5-7(10)2-6(4-9)3-8(5)11/h2-3H,4H2,1H3
InChIKey
HCJNBLZKNNGVOM-UHFFFAOYSA-N
Compound name
1,3-dichloro-5-(chloromethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.96133 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.968606 136.3
[M+Na]+ 230.950548 147.8
[M-H]- 206.954054 138.6
[M+NH4]+ 225.995153 157.1
[M+K]+ 246.924488 141.8
[M+H-H2O]+ 190.958590 133.8
[M+HCOO]- 252.959531 145.8
[M+CH3COO]- 266.975181 186.1
[M+Na-2H]- 228.935996 140.6
[M]+ 207.96078142 139.7
[M]- 207.96187858 139.7
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

No patent data available for this compound.