CID 5463760

95154-01-1

Structural Information

Molecular Formula

C₁₁H₉NO₄S₂

SMILES

C1=CC=C2C(=C1)N=C(S2)SC(CC(=O)O)C(=O)O

InChI

InChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)

InChIKey

KRDSXENYLDIORL-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 477
Patents: 282.9973 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]+	284.00458	157.9
[M+Na]+	305.98652	166.9
[M+NH4]+	301.03112	164.5
[M+K]+	321.96046	161.5
[M-H]-	281.99002	157.0
[M+Na-2H]-	303.97197	160.1
[M]+	282.99675	159.5
[M]-	282.99785	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe