CID 8425

2-benzyl-4-chlorophenol

Structural Information

Molecular Formula
C13H11ClO
SMILES
C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O
InChI
InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChIKey
NCKMMSIFQUPKCK-UHFFFAOYSA-N
Compound name
2-benzyl-4-chlorophenol
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

65
References

15004
Patents

218.04984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.057116 144.6
[M+Na]+ 241.039058 154.0
[M-H]- 217.042564 150.2
[M+NH4]+ 236.083663 163.5
[M+K]+ 257.012998 148.1
[M+H-H2O]+ 201.047100 138.9
[M+HCOO]- 263.048041 163.5
[M+CH3COO]- 277.063691 184.5
[M+Na-2H]- 239.024506 150.9
[M]+ 218.04929142 145.9
[M]- 218.05038858 145.9
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