CID 54719924

4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one

Structural Information

Molecular Formula
C17H20O3
SMILES
CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)O)C
InChI
InChI=1S/C17H20O3/c1-10-8-11(2)13(12(3)9-10)14-15(18)17(20-16(14)19)6-4-5-7-17/h8-9,18H,4-7H2,1-3H3
InChIKey
UWNPKBJDSGDYAU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

272.14124 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 161.3
[M+Na]+ 295.13046 170.9
[M-H]- 271.13396 170.7
[M+NH4]+ 290.17506 182.4
[M+K]+ 311.10440 167.6
[M+H-H2O]+ 255.13850 157.0
[M+HCOO]- 317.13944 181.8
[M+CH3COO]- 331.15509 196.5
[M+Na-2H]- 293.11591 161.3
[M]+ 272.14069 161.8
[M]- 272.14179 161.8
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