CID 6617

Phenaglycodol

Structural Information

Molecular Formula
C11H15ClO2
SMILES
CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O
InChI
InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3
InChIKey
HTYIXCKSEQQCJO-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-methylbutane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

30
References

3782
Patents

214.07605 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.083326 145.6
[M+Na]+ 237.065268 153.9
[M-H]- 213.068774 147.0
[M+NH4]+ 232.109873 164.2
[M+K]+ 253.039208 149.6
[M+H-H2O]+ 197.073310 142.2
[M+HCOO]- 259.074251 159.3
[M+CH3COO]- 273.089901 182.0
[M+Na-2H]- 235.050716 152.2
[M]+ 214.07550142 146.8
[M]- 214.07659858 146.8
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