CID 127830

4-benzyl-6-chloro-o-cresol

Structural Information

Molecular Formula
C14H13ClO
SMILES
CC1=CC(=CC(=C1O)Cl)CC2=CC=CC=C2
InChI
InChI=1S/C14H13ClO/c1-10-7-12(9-13(15)14(10)16)8-11-5-3-2-4-6-11/h2-7,9,16H,8H2,1H3
InChIKey
ZNNPQQQAYCQFHP-UHFFFAOYSA-N
Compound name
4-benzyl-2-chloro-6-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

232.06549 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07277 148.8
[M+Na]+ 255.05471 158.8
[M-H]- 231.05821 154.7
[M+NH4]+ 250.09931 167.5
[M+K]+ 271.02865 152.7
[M+H-H2O]+ 215.06275 143.2
[M+HCOO]- 277.06369 167.4
[M+CH3COO]- 291.07934 188.7
[M+Na-2H]- 253.04016 153.9
[M]+ 232.06494 150.9
[M]- 232.06604 150.9
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