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

88
Patents

154.05493 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.062206 129.0
[M+Na]+ 177.044148 137.9
[M-H]- 153.047654 132.8
[M+NH4]+ 172.088753 151.3
[M+K]+ 193.018088 134.6
[M+H-H2O]+ 137.052190 124.8
[M+HCOO]- 199.053131 148.0
[M+CH3COO]- 213.068781 177.3
[M+Na-2H]- 175.029596 135.0
[M]+ 154.05438142 130.6
[M]- 154.05547858 130.6
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