CID 2735704

1093123-73-9

Structural Information

Molecular Formula

C₆H₁₁NO₄S

SMILES

C1CS(=O)(=O)CC1NCC(=O)O

InChI

InChI=1S/C6H11NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h5,7H,1-4H2,(H,8,9)

InChIKey

NLJKAAYXSDTMSI-UHFFFAOYSA-N

Compound name

2-[(1,1-dioxothiolan-3-yl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 193.04088 Da
Monoisotopic Mass: -3.3
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]+	194.04816	137.1
[M+Na]+	216.03010	144.3
[M-H]-	192.03360	139.4
[M+NH4]+	211.07470	159.4
[M+K]+	232.00404	142.6
[M+H-H2O]+	176.03814	133.1
[M+HCOO]-	238.03908	154.8
[M+CH3COO]-	252.05473	176.5
[M+Na-2H]-	214.01555	139.4
[M]+	193.04033	137.2
[M]-	193.04143	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe