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]+ 317.174726 174.7
[M+Na]+ 339.156668 180.3
[M-H]- 315.160174 179.6
[M+NH4]+ 334.201273 188.6
[M+K]+ 355.130608 176.7
[M+H-H2O]+ 299.164710 167.1
[M+HCOO]- 361.165651 193.2
[M+CH3COO]- 375.181301 207.4
[M+Na-2H]- 337.142116 173.8
[M]+ 316.16690142 176.2
[M]- 316.16799858 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.