CID 106899

Einecs 267-345-9

Structural Information

Molecular Formula
C21H26O3
SMILES
CC(C)C(C)CCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C21H26O3/c1-15(2)16(3)8-7-13-24-18-11-12-19(20(22)14-18)21(23)17-9-5-4-6-10-17/h4-6,9-12,14-16,22H,7-8,13H2,1-3H3
InChIKey
DTRYYUXYDJOSKA-UHFFFAOYSA-N
Compound name
[4-(4,5-dimethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 180.7
[M+Na]+ 349.17742 184.9
[M-H]- 325.18092 185.3
[M+NH4]+ 344.22202 193.7
[M+K]+ 365.15136 181.3
[M+H-H2O]+ 309.18546 172.6
[M+HCOO]- 371.18640 199.0
[M+CH3COO]- 385.20205 210.6
[M+Na-2H]- 347.16287 179.5
[M]+ 326.18765 182.9
[M]- 326.18875 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.