CID 24371

Fenestrel

Structural Information

Molecular Formula
C16H20O2
SMILES
CCC1C(C(CC=C1C2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)
InChIKey
CLMFEXDZPBGYQQ-UHFFFAOYSA-N
Compound name
5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

325
Patents

244.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.15361 156.6
[M+Na]+ 267.13555 162.7
[M-H]- 243.13905 161.8
[M+NH4]+ 262.18015 173.5
[M+K]+ 283.10949 158.9
[M+H-H2O]+ 227.14359 149.9
[M+HCOO]- 289.14453 175.6
[M+CH3COO]- 303.16018 193.7
[M+Na-2H]- 265.12100 157.9
[M]+ 244.14578 154.5
[M]- 244.14688 154.5
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