CID 75481326

2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}sulfanyl)acetic acid

Structural Information

Molecular Formula
C12H21NO4S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)SCC(=O)O
InChI
InChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)18-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
LXJMMJOCIYELSR-UHFFFAOYSA-N
Compound name
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.11914 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12642 164.0
[M+Na]+ 298.10836 167.7
[M-H]- 274.11186 163.8
[M+NH4]+ 293.15296 178.5
[M+K]+ 314.08230 166.2
[M+H-H2O]+ 258.11640 157.9
[M+HCOO]- 320.11734 172.9
[M+CH3COO]- 334.13299 192.9
[M+Na-2H]- 296.09381 162.6
[M]+ 275.11859 164.4
[M]- 275.11969 164.4
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