CID 5316810

Dehydroeffusol

Structural Information

Molecular Formula
C17H14O2
SMILES
CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O
InChI
InChI=1S/C17H14O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3-9,18-19H,1H2,2H3
InChIKey
GSSPKCPIRDPBQE-UHFFFAOYSA-N
Compound name
5-ethenyl-1-methylphenanthrene-2,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

24
Patents

250.09938 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10666 154.3
[M+Na]+ 273.08860 166.0
[M-H]- 249.09210 158.5
[M+NH4]+ 268.13320 173.3
[M+K]+ 289.06254 159.6
[M+H-H2O]+ 233.09664 148.3
[M+HCOO]- 295.09758 174.8
[M+CH3COO]- 309.11323 167.4
[M+Na-2H]- 271.07405 161.2
[M]+ 250.09883 156.5
[M]- 250.09993 156.5
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