CID 268922

Nsc-109412

Structural Information

Molecular Formula

C₁₀H₁₁NO₅S

SMILES

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

InChI

InChI=1S/C10H11NO5S/c1-6(12)11-10(8(13)14,9(15)16)4-7-2-3-17-5-7/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)(H,15,16)

InChIKey

GMQAWKVCWPWFMI-UHFFFAOYSA-N

Compound name

2-acetamido-2-(thiophen-3-ylmethyl)propanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 257.0358 Da
Monoisotopic Mass: 0.4
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]+	258.04308	157.2
[M+Na]+	280.02502	162.0
[M-H]-	256.02852	157.9
[M+NH4]+	275.06962	173.8
[M+K]+	295.99896	160.1
[M+H-H2O]+	240.03306	151.7
[M+HCOO]-	302.03400	171.7
[M+CH3COO]-	316.04965	188.0
[M+Na-2H]-	278.01047	157.0
[M]+	257.03525	158.3
[M]-	257.03635	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe