CID 68893502

1616974-33-4

Structural Information

Molecular Formula
C13H17NO4S
SMILES
C1CN(CCC1S(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H17NO4S/c15-13(18-10-11-4-2-1-3-5-11)14-8-6-12(7-9-14)19(16)17/h1-5,12H,6-10H2,(H,16,17)
InChIKey
UYXWEWYKDJKVHW-UHFFFAOYSA-N
Compound name
1-phenylmethoxycarbonylpiperidine-4-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08783 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 162.3
[M+Na]+ 306.077048 166.5
[M-H]- 282.080554 165.3
[M+NH4]+ 301.121653 175.9
[M+K]+ 322.050988 163.7
[M+H-H2O]+ 266.085090 154.6
[M+HCOO]- 328.086031 174.0
[M+CH3COO]- 342.101681 192.2
[M+Na-2H]- 304.062496 162.0
[M]+ 283.08728142 161.0
[M]- 283.08837858 161.0
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.