CID 524243

(chloromethyl)ethylbenzene

Structural Information

Molecular Formula
C9H11Cl
SMILES
CCC1=CC=CC=C1CCl
InChI
InChI=1S/C9H11Cl/c1-2-8-5-3-4-6-9(8)7-10/h3-6H,2,7H2,1H3
InChIKey
IYRCFBNKBGBMIT-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

185
Patents

154.05493 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 129.1
[M+Na]+ 177.04415 144.4
[M+NH4]+ 172.08875 139.7
[M+K]+ 193.01809 135.6
[M-H]- 153.04765 132.7
[M+Na-2H]- 175.02960 138.0
[M]+ 154.05438 132.8
[M]- 154.05548 132.8
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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