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

168
Patents

186.04475 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05203 136.5
[M+Na]+ 209.03397 144.5
[M-H]- 185.03747 137.5
[M+NH4]+ 204.07857 156.0
[M+K]+ 225.00791 140.3
[M+H-H2O]+ 169.04201 132.5
[M+HCOO]- 231.04295 153.1
[M+CH3COO]- 245.05860 175.9
[M+Na-2H]- 207.01942 141.4
[M]+ 186.04420 137.3
[M]- 186.04530 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