CID 69987

2,5-dimethylbenzyl chloride

Structural Information

Molecular Formula
C9H11Cl
SMILES
CC1=CC(=C(C=C1)C)CCl
InChI
InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3
InChIKey
PECXPZGFZFGDRD-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

698
Patents

154.05493 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 128.6
[M+Na]+ 177.04415 144.3
[M+NH4]+ 172.08875 139.2
[M+K]+ 193.01809 135.7
[M-H]- 153.04765 132.3
[M+Na-2H]- 175.02960 137.3
[M]+ 154.05438 132.4
[M]- 154.05548 132.4
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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