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

293
References

8458
Patents

266.13068 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.137956 163.3
[M+Na]+ 289.119898 169.3
[M-H]- 265.123404 167.2
[M+NH4]+ 284.164503 178.3
[M+K]+ 305.093838 163.7
[M+H-H2O]+ 249.127940 156.4
[M+HCOO]- 311.128881 182.2
[M+CH3COO]- 325.144531 194.1
[M+Na-2H]- 287.105346 164.4
[M]+ 266.13013142 160.9
[M]- 266.13122858 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

literature stripe

Patent stripe

patents stripe