CID 18403786

4-chloro-3-(chloromethyl)phenol

Structural Information

Molecular Formula
C7H6Cl2O
SMILES
C1=CC(=C(C=C1O)CCl)Cl
InChI
InChI=1S/C7H6Cl2O/c8-4-5-3-6(10)1-2-7(5)9/h1-3,10H,4H2
InChIKey
DRPYCBAFKIXBJX-UHFFFAOYSA-N
Compound name
4-chloro-3-(chloromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

175.97957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.986846 128.8
[M+Na]+ 198.968788 139.6
[M-H]- 174.972294 131.0
[M+NH4]+ 194.013393 150.1
[M+K]+ 214.942728 134.4
[M+H-H2O]+ 158.976830 125.9
[M+HCOO]- 220.977771 143.1
[M+CH3COO]- 234.993421 175.7
[M+Na-2H]- 196.954236 135.1
[M]+ 175.97902142 131.2
[M]- 175.98011858 131.2
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