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
8
Annotation Hits

295
References

8403
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 163.3
[M+Na]+ 289.11990 169.3
[M-H]- 265.12340 167.2
[M+NH4]+ 284.16450 178.3
[M+K]+ 305.09384 163.7
[M+H-H2O]+ 249.12794 156.4
[M+HCOO]- 311.12888 182.2
[M+CH3COO]- 325.14453 194.1
[M+Na-2H]- 287.10535 164.4
[M]+ 266.13013 160.9
[M]- 266.13123 160.9
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.