CID 106901

Einecs 267-348-5

Structural Information

Molecular Formula
C21H26O3
SMILES
CCC(C)C(C)CCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C21H26O3/c1-4-15(2)16(3)12-13-24-18-10-11-19(20(22)14-18)21(23)17-8-6-5-7-9-17/h5-11,14-16,22H,4,12-13H2,1-3H3
InChIKey
VJDDEOYUJPSXDO-UHFFFAOYSA-N
Compound name
[4-(3,4-dimethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.195476 180.7
[M+Na]+ 349.177418 184.9
[M-H]- 325.180924 185.3
[M+NH4]+ 344.222023 193.7
[M+K]+ 365.151358 181.3
[M+H-H2O]+ 309.185460 172.6
[M+HCOO]- 371.186401 199.0
[M+CH3COO]- 385.202051 210.6
[M+Na-2H]- 347.162866 179.5
[M]+ 326.18765142 182.9
[M]- 326.18874858 182.9
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

No patent data available for this compound.