CID 66740

93-85-6

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

C1=CC2=C(C=C1C(=O)O)SC(=N2)N

InChI

InChI=1S/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)

InChIKey

ZEAKWWWXCZMODH-UHFFFAOYSA-N

Compound name

2-amino-1,3-benzothiazole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 251
Patents: 194.015 Da
Monoisotopic Mass: 1.8
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]+	195.022276	136.1
[M+Na]+	217.004218	147.1
[M-H]-	193.007724	138.9
[M+NH4]+	212.048823	156.9
[M+K]+	232.978158	143.3
[M+H-H2O]+	177.012260	130.8
[M+HCOO]-	239.013201	155.1
[M+CH3COO]-	253.028851	179.9
[M+Na-2H]-	214.989666	140.0
[M]+	194.01445142	138.4
[M]-	194.01554858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe