CID 106900

Einecs 267-346-4

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.195476 181.0
[M+Na]+ 349.177418 185.4
[M-H]- 325.180924 185.5
[M+NH4]+ 344.222023 194.0
[M+K]+ 365.151358 181.2
[M+H-H2O]+ 309.185460 172.6
[M+HCOO]- 371.186401 200.2
[M+CH3COO]- 385.202051 209.6
[M+Na-2H]- 347.162866 180.9
[M]+ 326.18765142 183.7
[M]- 326.18874858 183.7
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.