CID 448537

Diethylstilbestrol

Structural Information

Molecular Formula
C18H20O2
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
InChI
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
InChIKey
RGLYKWWBQGJZGM-ISLYRVAYSA-N
Compound name
4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

9759
References

257607
Patents

268.14633 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 164.3
[M+Na]+ 291.13555 169.9
[M-H]- 267.13905 168.2
[M+NH4]+ 286.18015 179.3
[M+K]+ 307.10949 164.9
[M+H-H2O]+ 251.14359 157.3
[M+HCOO]- 313.14453 183.0
[M+CH3COO]- 327.16018 195.6
[M+Na-2H]- 289.12100 165.4
[M]+ 268.14578 162.7
[M]- 268.14688 162.7
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