CID 3008229

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

Structural Information

Molecular Formula
C16H17IO4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC(=CC=C2)I
InChI
InChI=1S/C16H17IO4S/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
OTOWCWPYMFMGHI-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.98923 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.99651 183.8
[M+Na]+ 454.97845 184.0
[M-H]- 430.98195 181.8
[M+NH4]+ 450.02305 193.3
[M+K]+ 470.95239 185.2
[M+H-H2O]+ 414.98649 172.8
[M+HCOO]- 476.98743 193.9
[M+CH3COO]- 491.00308 212.3
[M+Na-2H]- 452.96390 170.3
[M]+ 431.98868 184.4
[M]- 431.98978 184.4
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.