CID 113928

3-(2-butoxyphenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C13H20O4
SMILES
CCCCOC1=CC=CC=C1OCC(CO)O
InChI
InChI=1S/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3
InChIKey
YJWTWVLTCKLKJR-UHFFFAOYSA-N
Compound name
3-(2-butoxyphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.143426 155.8
[M+Na]+ 263.125368 161.0
[M-H]- 239.128874 156.1
[M+NH4]+ 258.169973 172.0
[M+K]+ 279.099308 159.0
[M+H-H2O]+ 223.133410 149.4
[M+HCOO]- 285.134351 175.9
[M+CH3COO]- 299.150001 188.3
[M+Na-2H]- 261.110816 158.9
[M]+ 240.13560142 158.9
[M]- 240.13669858 158.9
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.