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

10
Patents

175.97957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.98685 128.8
[M+Na]+ 198.96879 139.6
[M-H]- 174.97229 131.0
[M+NH4]+ 194.01339 150.1
[M+K]+ 214.94273 134.4
[M+H-H2O]+ 158.97683 125.9
[M+HCOO]- 220.97777 143.1
[M+CH3COO]- 234.99342 175.7
[M+Na-2H]- 196.95424 135.1
[M]+ 175.97902 131.2
[M]- 175.98012 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