CID 47875

66227-09-6

Structural Information

Molecular Formula
C15H22O3
SMILES
CCCOC(=O)COC1=CC=CC(=C1)C(C)(C)C
InChI
InChI=1S/C15H22O3/c1-5-9-17-14(16)11-18-13-8-6-7-12(10-13)15(2,3)4/h6-8,10H,5,9,11H2,1-4H3
InChIKey
PFIYGPDMTJWGJV-UHFFFAOYSA-N
Compound name
propyl 2-(3-tert-butylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

87
Patents

250.15689 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 159.7
[M+Na]+ 273.14611 166.1
[M-H]- 249.14961 163.1
[M+NH4]+ 268.19071 177.4
[M+K]+ 289.12005 164.7
[M+H-H2O]+ 233.15415 153.6
[M+HCOO]- 295.15509 180.7
[M+CH3COO]- 309.17074 195.6
[M+Na-2H]- 271.13156 163.7
[M]+ 250.15634 164.7
[M]- 250.15744 164.7
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