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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.126416	164.0
[M+Na]+	298.108358	167.7
[M-H]-	274.111864	163.8
[M+NH4]+	293.152963	178.5
[M+K]+	314.082298	166.2
[M+H-H2O]+	258.116400	157.9
[M+HCOO]-	320.117341	172.9
[M+CH3COO]-	334.132991	192.9
[M+Na-2H]-	296.093806	162.6
[M]+	275.11859142	164.4
[M]-	275.11968858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe