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

61
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

literature stripe

Patent stripe

patents stripe