CID 88155

2-benzyl-4,6-dichlorophenol

Structural Information

Molecular Formula
C13H10Cl2O
SMILES
C1=CC=C(C=C1)CC2=C(C(=CC(=C2)Cl)Cl)O
InChI
InChI=1S/C13H10Cl2O/c14-11-7-10(13(16)12(15)8-11)6-9-4-2-1-3-5-9/h1-5,7-8,16H,6H2
InChIKey
MJTIYXIISJNFMG-UHFFFAOYSA-N
Compound name
2-benzyl-4,6-dichlorophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

252.01086 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01814 150.2
[M+Na]+ 275.00008 160.8
[M-H]- 251.00358 155.3
[M+NH4]+ 270.04468 168.4
[M+K]+ 290.97402 153.7
[M+H-H2O]+ 235.00812 145.3
[M+HCOO]- 297.00906 163.9
[M+CH3COO]- 311.02471 163.1
[M+Na-2H]- 272.98553 155.0
[M]+ 252.01031 153.1
[M]- 252.01141 153.1
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