CID 7722

4-methylbenzyl chloride

Structural Information

Molecular Formula
C8H9Cl
SMILES
CC1=CC=C(C=C1)CCl
InChI
InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
InChIKey
DMHZDOTYAVHSEH-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

4116
Patents

140.03928 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.04656 124.4
[M+Na]+ 163.02850 139.9
[M+NH4]+ 158.07310 135.2
[M+K]+ 179.00244 131.4
[M-H]- 139.03200 128.1
[M+Na-2H]- 161.01395 133.6
[M]+ 140.03873 128.2
[M]- 140.03983 128.2
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

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