CID 135473773

71054-78-9

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄S

SMILES

C1=CC=C2C(=C1)C(=NCCCC(=O)O)NS2(=O)=O

InChI

InChI=1S/C11H12N2O4S/c14-10(15)6-3-7-12-11-8-4-1-2-5-9(8)18(16,17)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)

InChIKey

OKRQABOQRFCMRS-UHFFFAOYSA-N

Compound name

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.0518 Da
Monoisotopic Mass: 0.9
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]+	269.059076	155.0
[M+Na]+	291.041018	163.9
[M-H]-	267.044524	157.1
[M+NH4]+	286.085623	174.5
[M+K]+	307.014958	159.8
[M+H-H2O]+	251.049060	149.9
[M+HCOO]-	313.050001	171.7
[M+CH3COO]-	327.065651	191.1
[M+Na-2H]-	289.026466	158.7
[M]+	268.05125142	157.6
[M]-	268.05234858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe