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
2
Annotation Hits

0
References

966
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 170.7
[M+Na]+ 323.12539 176.0
[M-H]- 299.12889 174.5
[M+NH4]+ 318.16999 184.2
[M+K]+ 339.09933 172.4
[M+H-H2O]+ 283.13343 163.1
[M+HCOO]- 345.13437 189.8
[M+CH3COO]- 359.15002 199.8
[M+Na-2H]- 321.11084 171.9
[M]+ 300.13562 172.0
[M]- 300.13672 172.0
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