CID 13058270

1-chloro-2-(chloromethyl)-3-methoxybenzene

Structural Information

Molecular Formula
C8H8Cl2O
SMILES
COC1=C(C(=CC=C1)Cl)CCl
InChI
InChI=1S/C8H8Cl2O/c1-11-8-4-2-3-7(10)6(8)5-9/h2-4H,5H2,1H3
InChIKey
SXLDVWUWAOTXEZ-UHFFFAOYSA-N
Compound name
1-chloro-2-(chloromethyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

189.99522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.002496 133.0
[M+Na]+ 212.984438 143.9
[M-H]- 188.987944 136.5
[M+NH4]+ 208.029043 154.5
[M+K]+ 228.958378 139.3
[M+H-H2O]+ 172.992480 129.6
[M+HCOO]- 234.993421 148.5
[M+CH3COO]- 249.009071 181.3
[M+Na-2H]- 210.969886 139.3
[M]+ 189.99467142 137.7
[M]- 189.99576858 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe