CID 3008231

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

Structural Information

Molecular Formula
C16H18O5S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)O
InChI
InChI=1S/C16H18O5S/c1-10-14(19)8-15(20)13(9-21-6-5-17)16(10)22-12-4-2-3-11(18)7-12/h2-4,7,13,17-18H,5-6,8-9H2,1H3
InChIKey
BIVRQPVSWZQVQF-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-5-(3-hydroxyphenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.0875 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09478 171.1
[M+Na]+ 345.07672 178.1
[M-H]- 321.08022 175.2
[M+NH4]+ 340.12132 184.7
[M+K]+ 361.05066 173.4
[M+H-H2O]+ 305.08476 164.1
[M+HCOO]- 367.08570 185.0
[M+CH3COO]- 381.10135 202.3
[M+Na-2H]- 343.06217 169.6
[M]+ 322.08695 174.3
[M]- 322.08805 174.3
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.