CID 3008226

5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C20H26O4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)C(C)(C)C
InChI
InChI=1S/C20H26O4S/c1-13-17(22)11-18(23)16(12-24-9-8-21)19(13)25-15-7-5-6-14(10-15)20(2,3)4/h5-7,10,16,21H,8-9,11-12H2,1-4H3
InChIKey
YTUPUSZCEBJUDM-UHFFFAOYSA-N
Compound name
5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.15518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.16246 185.7
[M+Na]+ 385.14440 192.1
[M-H]- 361.14790 190.8
[M+NH4]+ 380.18900 198.7
[M+K]+ 401.11834 187.4
[M+H-H2O]+ 345.15244 178.6
[M+HCOO]- 407.15338 198.1
[M+CH3COO]- 421.16903 214.1
[M+Na-2H]- 383.12985 183.6
[M]+ 362.15463 190.2
[M]- 362.15573 190.2
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.