CID 87513

1-(2-chloroethyl)-4-methoxybenzene

Structural Information

Molecular Formula
C9H11ClO
SMILES
COC1=CC=C(C=C1)CCCl
InChI
InChI=1S/C9H11ClO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
InChIKey
PMIAMRAWHYEPNH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

353
Patents

170.04984 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05712 132.4
[M+Na]+ 193.03906 141.6
[M-H]- 169.04256 136.1
[M+NH4]+ 188.08366 154.1
[M+K]+ 209.01300 138.2
[M+H-H2O]+ 153.04710 127.8
[M+HCOO]- 215.04804 152.7
[M+CH3COO]- 229.06369 178.4
[M+Na-2H]- 191.02451 139.6
[M]+ 170.04929 136.1
[M]- 170.05039 136.1
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