CID 12861413

1-(1-chloroethyl)-3-methoxybenzene

Structural Information

Molecular Formula
C9H11ClO
SMILES
CC(C1=CC(=CC=C1)OC)Cl
InChI
InChI=1S/C9H11ClO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,1-2H3
InChIKey
YOANFEVQVLUDDA-UHFFFAOYSA-N
Compound name
1-(1-chloroethyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

170.04984 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.057116 132.3
[M+Na]+ 193.039058 141.3
[M-H]- 169.042564 136.2
[M+NH4]+ 188.083663 154.0
[M+K]+ 209.012998 138.4
[M+H-H2O]+ 153.047100 127.9
[M+HCOO]- 215.048041 151.6
[M+CH3COO]- 229.063691 179.2
[M+Na-2H]- 191.024506 138.3
[M]+ 170.04929142 135.4
[M]- 170.05038858 135.4
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

patents stripe