CID 90794

Benzoin isobutyl ether

Structural Information

Molecular Formula
C18H20O2
SMILES
CC(C)COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3
InChIKey
JMVZGKVGQDHWOI-UHFFFAOYSA-N
Compound name
2-(2-methylpropoxy)-1,2-diphenylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

21915
Patents

268.14633 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 164.6
[M+Na]+ 291.13555 168.8
[M-H]- 267.13905 170.4
[M+NH4]+ 286.18015 180.1
[M+K]+ 307.10949 165.9
[M+H-H2O]+ 251.14359 156.6
[M+HCOO]- 313.14453 185.2
[M+CH3COO]- 327.16018 199.8
[M+Na-2H]- 289.12100 166.8
[M]+ 268.14578 165.3
[M]- 268.14688 165.3
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