CID 89963

23022-51-7

Structural Information

Molecular Formula
C13H18O5
SMILES
C1=CC=C(C=C1)C(=O)OCCOCCOCCO
InChI
InChI=1S/C13H18O5/c14-6-7-16-8-9-17-10-11-18-13(15)12-4-2-1-3-5-12/h1-5,14H,6-11H2
InChIKey
SQOOCOWOFKBMOB-UHFFFAOYSA-N
Compound name
2-[2-(2-hydroxyethoxy)ethoxy]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

359
Patents

254.11542 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 157.3
[M+Na]+ 277.10464 162.3
[M-H]- 253.10814 158.7
[M+NH4]+ 272.14924 173.2
[M+K]+ 293.07858 161.1
[M+H-H2O]+ 237.11268 150.2
[M+HCOO]- 299.11362 179.3
[M+CH3COO]- 313.12927 190.2
[M+Na-2H]- 275.09009 161.7
[M]+ 254.11487 162.6
[M]- 254.11597 162.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe