CID 4962812

702670-32-4

Structural Information

Molecular Formula
C8H15NO4S
SMILES
CCS(=O)(=O)N1CCC(CC1)C(=O)O
InChI
InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey
FXILSJTWIHHRJV-UHFFFAOYSA-N
Compound name
1-ethylsulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

221.07217 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.079446 146.2
[M+Na]+ 244.061388 152.0
[M-H]- 220.064894 146.5
[M+NH4]+ 239.105993 162.7
[M+K]+ 260.035328 150.1
[M+H-H2O]+ 204.069430 140.6
[M+HCOO]- 266.070371 157.5
[M+CH3COO]- 280.086021 181.4
[M+Na-2H]- 242.046836 147.6
[M]+ 221.07162142 145.3
[M]- 221.07271858 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe