CID 4427602

109007-59-2

Structural Information

Molecular Formula

C₁₂H₁₇NO₄S

SMILES

CC(C)(C)OC(=O)NC(CC1=CSC=C1)C(=O)O

InChI

InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)6-8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)

InChIKey

SIQSLARNSCAXSF-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 271.08783 Da
Monoisotopic Mass: 2.2
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]+	272.095106	164.5
[M+Na]+	294.077048	169.1
[M-H]-	270.080554	166.5
[M+NH4]+	289.121653	181.8
[M+K]+	310.050988	167.7
[M+H-H2O]+	254.085090	158.7
[M+HCOO]-	316.086031	179.6
[M+CH3COO]-	330.101681	193.7
[M+Na-2H]-	292.062496	163.5
[M]+	271.08728142	167.5
[M]-	271.08837858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe