CID 6827

Benzoestrol

Structural Information

Molecular Formula
C20H26O2
SMILES
CCC(C1=CC=C(C=C1)O)C(CC)C(C)C2=CC=C(C=C2)O
InChI
InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3
InChIKey
DUTFBSAKKUNBAL-UHFFFAOYSA-N
Compound name
4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

819
Patents

298.19327 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 174.4
[M+Na]+ 321.18249 178.4
[M-H]- 297.18599 177.8
[M+NH4]+ 316.22709 188.0
[M+K]+ 337.15643 174.1
[M+H-H2O]+ 281.19053 167.0
[M+HCOO]- 343.19147 191.1
[M+CH3COO]- 357.20712 203.9
[M+Na-2H]- 319.16794 173.2
[M]+ 298.19272 173.6
[M]- 298.19382 173.6
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