CID 667476

Dienestrol

Structural Information

Molecular Formula
C18H18O2
SMILES
C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O
InChI
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
InChIKey
NFDFQCUYFHCNBW-SCGPFSFSSA-N
Compound name
4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

295
References

7405
Patents

266.13068 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 164.5
[M+Na]+ 289.11990 177.9
[M+NH4]+ 284.16450 171.9
[M+K]+ 305.09384 170.6
[M-H]- 265.12340 167.7
[M+Na-2H]- 287.10535 171.7
[M]+ 266.13013 167.3
[M]- 266.13123 167.3
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