CID 3008272

5-benzyl-6-(2-hydroxyethoxymethyl)-4-isopropyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C19H24O4
SMILES
CC(C)C1=C(C(C(=O)CC1=O)COCCO)CC2=CC=CC=C2
InChI
InChI=1S/C19H24O4/c1-13(2)19-15(10-14-6-4-3-5-7-14)16(12-23-9-8-20)17(21)11-18(19)22/h3-7,13,16,20H,8-12H2,1-2H3
InChIKey
MICOMRDITYPTLK-UHFFFAOYSA-N
Compound name
5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16745 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 174.7
[M+Na]+ 339.15667 180.3
[M-H]- 315.16017 179.6
[M+NH4]+ 334.20127 188.6
[M+K]+ 355.13061 176.7
[M+H-H2O]+ 299.16471 167.1
[M+HCOO]- 361.16565 193.2
[M+CH3COO]- 375.18130 207.4
[M+Na-2H]- 337.14212 173.8
[M]+ 316.16690 176.2
[M]- 316.16800 176.2
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

No patent data available for this compound.