CID 13548305

4-chlorobenzoin

Structural Information

Molecular Formula
C14H11ClO2
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C14H11ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13,16H
InChIKey
XYUKKJIDPMMCMJ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-hydroxy-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

246.04475 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.052026 151.3
[M+Na]+ 269.033968 159.0
[M-H]- 245.037474 156.7
[M+NH4]+ 264.078573 168.5
[M+K]+ 285.007908 153.8
[M+H-H2O]+ 229.042010 145.3
[M+HCOO]- 291.042951 168.4
[M+CH3COO]- 305.058601 189.3
[M+Na-2H]- 267.019416 155.5
[M]+ 246.04420142 152.2
[M]- 246.04529858 152.2
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