CID 3008228

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

Structural Information

Molecular Formula
C16H17BrO4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC(=CC=C2)Br
InChI
InChI=1S/C16H17BrO4S/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
KDSGRZFXDFCCNV-UHFFFAOYSA-N
Compound name
5-(3-bromophenyl)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

384.00308 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.01036 170.1
[M+Na]+ 406.99230 180.8
[M-H]- 382.99580 177.9
[M+NH4]+ 402.03690 186.0
[M+K]+ 422.96624 167.8
[M+H-H2O]+ 367.00034 169.2
[M+HCOO]- 429.00128 183.4
[M+CH3COO]- 443.01693 210.9
[M+Na-2H]- 404.97775 170.9
[M]+ 384.00253 192.1
[M]- 384.00363 192.1
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.