CID 39656

2,3,6-trichloroanisole

Structural Information

Molecular Formula
C7H5Cl3O
SMILES
COC1=C(C=CC(=C1Cl)Cl)Cl
InChI
InChI=1S/C7H5Cl3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3
InChIKey
OTFNCXLUCRUNCH-UHFFFAOYSA-N
Compound name
1,2,4-trichloro-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

68
Patents

209.9406 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.94788 134.3
[M+Na]+ 232.92982 146.2
[M-H]- 208.93332 136.9
[M+NH4]+ 227.97442 155.0
[M+K]+ 248.90376 141.0
[M+H-H2O]+ 192.93786 131.9
[M+HCOO]- 254.93880 144.4
[M+CH3COO]- 268.95445 185.1
[M+Na-2H]- 230.91527 139.2
[M]+ 209.94005 138.8
[M]- 209.94115 138.8
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

No patent data available for this compound.