CID 135413443

1396994-80-1

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₄S

SMILES

CC(C(=O)O)N=C1C2=CC=CC=C2S(=O)(=O)N1

InChI

InChI=1S/C10H10N2O4S/c1-6(10(13)14)11-9-7-4-2-3-5-8(7)17(15,16)12-9/h2-6H,1H3,(H,11,12)(H,13,14)

InChIKey

FXIGPASFALLPHG-UHFFFAOYSA-N

Compound name

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 254.03613 Da
Monoisotopic Mass: 1.2
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]+	255.043406	151.1
[M+Na]+	277.025348	160.0
[M-H]-	253.028854	153.4
[M+NH4]+	272.069953	171.0
[M+K]+	292.999288	156.7
[M+H-H2O]+	237.033390	146.3
[M+HCOO]-	299.034331	166.9
[M+CH3COO]-	313.049981	189.0
[M+Na-2H]-	275.010796	154.1
[M]+	254.03558142	152.7
[M]-	254.03667858	152.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.