CID 70166

Brn 2559566

Structural Information

Molecular Formula
C11H15ClO4
SMILES
C1=CC=C(C(=C1)OCC(CO)(CO)CO)Cl
InChI
InChI=1S/C11H15ClO4/c12-9-3-1-2-4-10(9)16-8-11(5-13,6-14)7-15/h1-4,13-15H,5-8H2
InChIKey
XZSZWIVHLAUZLZ-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.06589 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07317 151.8
[M+Na]+ 269.05511 158.9
[M-H]- 245.05861 151.3
[M+NH4]+ 264.09971 168.1
[M+K]+ 285.02905 154.5
[M+H-H2O]+ 229.06315 147.5
[M+HCOO]- 291.06409 166.0
[M+CH3COO]- 305.07974 183.2
[M+Na-2H]- 267.04056 157.2
[M]+ 246.06534 154.5
[M]- 246.06644 154.5
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

No patent data available for this compound.