CID 3595996

1-methyl-2-oxocyclopentylmethyl p-toluenesulfonate

Structural Information

Molecular Formula
C14H18O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2(CCCC2=O)C
InChI
InChI=1S/C14H18O4S/c1-11-5-7-12(8-6-11)19(16,17)18-10-14(2)9-3-4-13(14)15/h5-8H,3-4,9-10H2,1-2H3
InChIKey
JKYOLAUGXJFFTJ-UHFFFAOYSA-N
Compound name
(1-methyl-2-oxocyclopentyl)methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0926 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09988 162.8
[M+Na]+ 305.08182 171.1
[M-H]- 281.08532 169.9
[M+NH4]+ 300.12642 183.0
[M+K]+ 321.05576 168.2
[M+H-H2O]+ 265.08986 157.9
[M+HCOO]- 327.09080 179.9
[M+CH3COO]- 341.10645 194.3
[M+Na-2H]- 303.06727 165.0
[M]+ 282.09205 166.7
[M]- 282.09315 166.7
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.