CID 364919

Nsc631806

Structural Information

Molecular Formula
C16H18O5S
SMILES
COC(=O)C1CC(C(=O)C(C1)SC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C16H18O5S/c1-20-15(18)10-8-12(16(19)21-2)14(17)13(9-10)22-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChIKey
BSNIPFZZUBZJNW-UHFFFAOYSA-N
Compound name
dimethyl 4-oxo-5-phenylsulfanylcyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0875 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09478 171.9
[M+Na]+ 345.07672 177.0
[M-H]- 321.08022 177.9
[M+NH4]+ 340.12132 186.2
[M+K]+ 361.05066 174.7
[M+H-H2O]+ 305.08476 164.5
[M+HCOO]- 367.08570 185.7
[M+CH3COO]- 381.10135 204.6
[M+Na-2H]- 343.06217 169.5
[M]+ 322.08695 174.6
[M]- 322.08805 174.6
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.