CID 137095

2,4-bis(chloromethyl)-1,3,5-trimethylbenzene

Structural Information

Molecular Formula
C11H14Cl2
SMILES
CC1=CC(=C(C(=C1CCl)C)CCl)C
InChI
InChI=1S/C11H14Cl2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4H,5-6H2,1-3H3
InChIKey
JMNDJDCLOQRCJV-UHFFFAOYSA-N
Compound name
2,4-bis(chloromethyl)-1,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

216.04726 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05454 142.6
[M+Na]+ 239.03648 154.1
[M-H]- 215.03998 146.3
[M+NH4]+ 234.08108 163.7
[M+K]+ 255.01042 148.3
[M+H-H2O]+ 199.04452 139.3
[M+HCOO]- 261.04546 156.8
[M+CH3COO]- 275.06111 190.5
[M+Na-2H]- 237.02193 145.9
[M]+ 216.04671 147.6
[M]- 216.04781 147.6
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