CID 364920

Nsc631807

Structural Information

Molecular Formula
C14H16O3S
SMILES
COC(=O)C1CCC(=O)C(C1)SC2=CC=CC=C2
InChI
InChI=1S/C14H16O3S/c1-17-14(16)10-7-8-12(15)13(9-10)18-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKey
BMCGYPHJLBAOLQ-UHFFFAOYSA-N
Compound name
methyl 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.082 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08928 158.4
[M+Na]+ 287.07122 164.1
[M-H]- 263.07472 164.6
[M+NH4]+ 282.11582 175.3
[M+K]+ 303.04516 160.9
[M+H-H2O]+ 247.07926 151.5
[M+HCOO]- 309.08020 173.5
[M+CH3COO]- 323.09585 193.7
[M+Na-2H]- 285.05667 158.4
[M]+ 264.08145 158.6
[M]- 264.08255 158.6
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.