CID 1268222

4-{[(tert-butoxy)carbonyl]amino}thiane-4-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₉NO₄S

SMILES

CC(C)(C)OC(=O)NC1(CCSCC1)C(=O)O

InChI

InChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-11(8(13)14)4-6-17-7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)

InChIKey

FTTKMOOFKYOPQD-UHFFFAOYSA-N

Compound name

4-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 261.1035 Da
Monoisotopic Mass: 1.5
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]+	262.110776	159.0
[M+Na]+	284.092718	162.1
[M-H]-	260.096224	159.9
[M+NH4]+	279.137323	176.7
[M+K]+	300.066658	161.2
[M+H-H2O]+	244.100760	154.4
[M+HCOO]-	306.101701	170.4
[M+CH3COO]-	320.117351	190.7
[M+Na-2H]-	282.078166	160.9
[M]+	261.10295142	157.8
[M]-	261.10404858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe