CID 3008230

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

Structural Information

Molecular Formula
C16H17NO6S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17NO6S/c1-10-14(19)8-15(20)13(9-23-6-5-18)16(10)24-12-4-2-3-11(7-12)17(21)22/h2-4,7,13,18H,5-6,8-9H2,1H3
InChIKey
VBKURZQGWIEZOX-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-nitrophenyl)sulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.07767 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08495 177.9
[M+Na]+ 374.06689 183.2
[M-H]- 350.07039 183.0
[M+NH4]+ 369.11149 189.7
[M+K]+ 390.04083 174.9
[M+H-H2O]+ 334.07493 174.6
[M+HCOO]- 396.07587 193.9
[M+CH3COO]- 410.09152 203.7
[M+Na-2H]- 372.05234 178.7
[M]+ 351.07712 179.5
[M]- 351.07822 179.5
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.