CID 176017

Propanol, (2-methoxymethylethoxy)-, benzoate

Structural Information

Molecular Formula
C14H20O4
SMILES
COCCCOCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H20O4/c1-16-9-5-10-17-11-6-12-18-14(15)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3
InChIKey
ISWDUEFJGJHOCL-UHFFFAOYSA-N
Compound name
3-(3-methoxypropoxy)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.13615 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 159.0
[M+Na]+ 275.12537 164.1
[M-H]- 251.12887 161.7
[M+NH4]+ 270.16997 175.8
[M+K]+ 291.09931 163.0
[M+H-H2O]+ 235.13341 151.8
[M+HCOO]- 297.13435 182.0
[M+CH3COO]- 311.15000 193.7
[M+Na-2H]- 273.11082 163.3
[M]+ 252.13560 165.1
[M]- 252.13670 165.1
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.