CID 3016022

4-benzyl-2,6-dichlorophenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe