CID 70653

N-p-tosylglycine

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)O

InChI

InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

InChIKey

VDKFCCZUCXYILI-UHFFFAOYSA-N

Compound name

2-[(4-methylphenyl)sulfonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 399
Patents: 229.04088 Da
Monoisotopic Mass: 0.8
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]+	230.04816	148.1
[M+Na]+	252.03010	157.3
[M+NH4]+	247.07470	154.1
[M+K]+	268.00404	152.0
[M-H]-	228.03360	147.6
[M+Na-2H]-	250.01555	152.2
[M]+	229.04033	149.4
[M]-	229.04143	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe