CID 14640742

2-(benzyloxy)butane-1,3-diol

Structural Information

Molecular Formula
C11H16O3
SMILES
CC(C(CO)OCC1=CC=CC=C1)O
InChI
InChI=1S/C11H16O3/c1-9(13)11(7-12)14-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKey
UDCCMLGJXMLHBF-UHFFFAOYSA-N
Compound name
2-phenylmethoxybutane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

196.10994 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 144.7
[M+Na]+ 219.099158 149.7
[M-H]- 195.102664 145.1
[M+NH4]+ 214.143763 162.4
[M+K]+ 235.073098 148.0
[M+H-H2O]+ 179.107200 138.8
[M+HCOO]- 241.108141 164.2
[M+CH3COO]- 255.123791 179.9
[M+Na-2H]- 217.084606 148.2
[M]+ 196.10939142 144.6
[M]- 196.11048858 144.6
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