CID 42115

3,4,5-trichloroguaiacol

Structural Information

Molecular Formula
C7H5Cl3O2
SMILES
COC1=C(C(=C(C=C1O)Cl)Cl)Cl
InChI
InChI=1S/C7H5Cl3O2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,11H,1H3
InChIKey
RKEHLKXRUVUBJN-UHFFFAOYSA-N
Compound name
3,4,5-trichloro-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

41
Patents

225.93552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.94280 136.3
[M+Na]+ 248.92474 148.6
[M-H]- 224.92824 138.1
[M+NH4]+ 243.96934 156.0
[M+K]+ 264.89868 143.2
[M+H-H2O]+ 208.93278 134.5
[M+HCOO]- 270.93372 145.3
[M+CH3COO]- 284.94937 185.6
[M+Na-2H]- 246.91019 140.2
[M]+ 225.93497 140.8
[M]- 225.93607 140.8
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