CID 524242

1-(1-chloroethyl)-4-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
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 129.4
[M+Na]+ 177.04415 144.3
[M+NH4]+ 172.08875 139.9
[M+K]+ 193.01809 136.4
[M-H]- 153.04765 132.8
[M+Na-2H]- 175.02960 137.9
[M]+ 154.05438 133.0
[M]- 154.05548 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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