CID 79543

2-butoxyethyl benzoate

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCOCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H18O3/c1-2-3-9-15-10-11-16-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKey
NMBQBIACXMPEQB-UHFFFAOYSA-N
Compound name
2-butoxyethyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

428
Patents

222.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.3
[M+Na]+ 245.11482 162.8
[M+NH4]+ 240.15942 158.8
[M+K]+ 261.08876 156.0
[M-H]- 221.11832 152.6
[M+Na-2H]- 243.10027 157.2
[M]+ 222.12505 153.2
[M]- 222.12615 153.2
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