CID 3008227

4-cyclohexene-1,3-dione, 5-[(3-chlorophenyl)thio]-6-[(2-hydroxyethoxy)methyl]-4-methyl-

Structural Information

Molecular Formula
C16H17ClO4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H17ClO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3
InChIKey
RUJILXQSPSPIHM-UHFFFAOYSA-N
Compound name
5-(3-chlorophenyl)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

340.05362 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06090 173.1
[M+Na]+ 363.04284 181.7
[M-H]- 339.04634 178.8
[M+NH4]+ 358.08744 187.9
[M+K]+ 379.01678 175.6
[M+H-H2O]+ 323.05088 167.3
[M+HCOO]- 385.05182 184.0
[M+CH3COO]- 399.06747 206.1
[M+Na-2H]- 361.02829 171.6
[M]+ 340.05307 178.9
[M]- 340.05417 178.9
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.