CID 117006

71077-33-3

Structural Information

Molecular Formula
C18H20O4
SMILES
CCCCOC(=O)C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChI
InChI=1S/C18H20O4/c1-2-3-12-22-18(21)17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,17,19-20H,2-3,12H2,1H3
InChIKey
RFAHZZDUNWEBLG-UHFFFAOYSA-N
Compound name
butyl 2,2-bis(4-hydroxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

882
Patents

300.13617 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 171.3
[M+Na]+ 323.12539 183.5
[M+NH4]+ 318.16999 177.7
[M+K]+ 339.09933 177.5
[M-H]- 299.12889 173.7
[M+Na-2H]- 321.11084 177.6
[M]+ 300.13562 173.5
[M]- 300.13672 173.5
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