CID 3008244

2-cyclohexen-1-one, 3-[(3,5-dimethylphenyl)thio]-4-[(2-hydroxyethoxy)methyl]-2-(1-methylethyl)-5-thioxo-

Structural Information

Molecular Formula
C20H26O3S2
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)CC(=S)C2COCCO)C(C)C)C
InChI
InChI=1S/C20H26O3S2/c1-12(2)19-17(22)10-18(24)16(11-23-6-5-21)20(19)25-15-8-13(3)7-14(4)9-15/h7-9,12,16,21H,5-6,10-11H2,1-4H3
InChIKey
VXCJHEFSDUPXFI-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.13232 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13960 184.6
[M+Na]+ 401.12154 190.7
[M-H]- 377.12504 189.0
[M+NH4]+ 396.16614 197.1
[M+K]+ 417.09548 183.9
[M+H-H2O]+ 361.12958 177.5
[M+HCOO]- 423.13052 191.5
[M+CH3COO]- 437.14617 218.4
[M+Na-2H]- 399.10699 178.7
[M]+ 378.13177 188.8
[M]- 378.13287 188.8
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

No patent data available for this compound.