CID 75952

2,4-bis(chloromethyl)toluene

Structural Information

Molecular Formula
C9H10Cl2
SMILES
CC1=C(C=C(C=C1)CCl)CCl
InChI
InChI=1S/C9H10Cl2/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4H,5-6H2,1H3
InChIKey
HKCWYAWNOIYUAS-UHFFFAOYSA-N
Compound name
2,4-bis(chloromethyl)-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

188.01596 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02324 134.8
[M+Na]+ 211.00518 145.3
[M-H]- 187.00868 138.0
[M+NH4]+ 206.04978 156.4
[M+K]+ 226.97912 139.9
[M+H-H2O]+ 171.01322 131.3
[M+HCOO]- 233.01416 149.6
[M+CH3COO]- 247.02981 182.4
[M+Na-2H]- 208.99063 140.5
[M]+ 188.01541 138.3
[M]- 188.01651 138.3
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