CID 3008235

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

Structural Information

Molecular Formula
C18H22O3S2
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)CC(=S)C2COCCO)C)C
InChI
InChI=1S/C18H22O3S2/c1-11-6-12(2)8-14(7-11)23-18-13(3)16(20)9-17(22)15(18)10-21-5-4-19/h6-8,15,19H,4-5,9-10H2,1-3H3
InChIKey
PXMNJNWNCIKIRK-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-methyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.10104 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10832 176.8
[M+Na]+ 373.09026 184.2
[M-H]- 349.09376 181.6
[M+NH4]+ 368.13486 190.5
[M+K]+ 389.06420 177.2
[M+H-H2O]+ 333.09830 169.9
[M+HCOO]- 395.09924 185.5
[M+CH3COO]- 409.11489 211.7
[M+Na-2H]- 371.07571 172.6
[M]+ 350.10049 180.8
[M]- 350.10159 180.8
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.