CID 170914619

2-{[(tert-butoxy)carbonyl]amino}-2-(2-methanesulfonylphenyl)acetic acid

Structural Information

Molecular Formula

C₁₄H₁₉NO₆S

SMILES

CC(C)(C)OC(=O)NC(C1=CC=CC=C1S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C14H19NO6S/c1-14(2,3)21-13(18)15-11(12(16)17)9-7-5-6-8-10(9)22(4,19)20/h5-8,11H,1-4H3,(H,15,18)(H,16,17)

InChIKey

QXKFXMHASQTEIR-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.09332 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]+	330.100596	171.9
[M+Na]+	352.082538	176.7
[M-H]-	328.086044	173.9
[M+NH4]+	347.127143	184.9
[M+K]+	368.056478	175.3
[M+H-H2O]+	312.090580	165.8
[M+HCOO]-	374.091521	184.8
[M+CH3COO]-	388.107171	204.4
[M+Na-2H]-	350.067986	173.5
[M]+	329.09277142	176.1
[M]-	329.09386858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.