CID 129117576

2097854-94-7

Structural Information

Molecular Formula
C12H15NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCC(=O)NC2
InChI
InChI=1S/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-10-4-7-12(14)13-8-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey
CENDHXHRXUIXCV-JTQLQIEISA-N
Compound name
[(3S)-6-oxopiperidin-3-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

269.07217 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 158.0
[M+Na]+ 292.06139 164.7
[M-H]- 268.06489 161.7
[M+NH4]+ 287.10599 172.5
[M+K]+ 308.03533 160.8
[M+H-H2O]+ 252.06943 151.0
[M+HCOO]- 314.07037 170.7
[M+CH3COO]- 328.08602 189.6
[M+Na-2H]- 290.04684 160.5
[M]+ 269.07162 156.9
[M]- 269.07272 156.9
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

patents stripe