CID 11446776

625095-57-0

Structural Information

Molecular Formula
C9H11ClO2
SMILES
C1=CC(=CC(=C1)Cl)[C@H](CCO)O
InChI
InChI=1S/C9H11ClO2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,11-12H,4-5H2/t9-/m0/s1
InChIKey
VJGRFGFLZJIODS-VIFPVBQESA-N
Compound name
(1S)-1-(3-chlorophenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

186.04475 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.052026 136.5
[M+Na]+ 209.033968 144.5
[M-H]- 185.037474 137.5
[M+NH4]+ 204.078573 156.0
[M+K]+ 225.007908 140.3
[M+H-H2O]+ 169.042010 132.5
[M+HCOO]- 231.042951 153.1
[M+CH3COO]- 245.058601 175.9
[M+Na-2H]- 207.019416 141.4
[M]+ 186.04420142 137.3
[M]- 186.04529858 137.3
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