CID 3008234

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

Structural Information

Molecular Formula
C16H16Cl2O4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H16Cl2O4S/c1-9-14(20)7-15(21)13(8-22-3-2-19)16(9)23-12-5-10(17)4-11(18)6-12/h4-6,13,19H,2-3,7-8H2,1H3
InChIKey
DGTTUAYFAHXADI-UHFFFAOYSA-N
Compound name
5-(3,5-dichlorophenyl)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

374.01465 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02193 177.3
[M+Na]+ 397.00387 186.8
[M-H]- 373.00737 182.8
[M+NH4]+ 392.04847 191.5
[M+K]+ 412.97781 180.0
[M+H-H2O]+ 357.01191 172.7
[M+HCOO]- 419.01285 183.3
[M+CH3COO]- 433.02850 211.5
[M+Na-2H]- 394.98932 174.7
[M]+ 374.01410 184.6
[M]- 374.01520 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.