CID 13158929

Schembl18201946

Structural Information

Molecular Formula

C₇H₆N₂O₂S

SMILES

C1=C2C(=CC(=C1O)O)SC(=N2)N

InChI

InChI=1S/C7H6N2O2S/c8-7-9-3-1-4(10)5(11)2-6(3)12-7/h1-2,10-11H,(H2,8,9)

InChIKey

GJQLLPGZBJKRIG-UHFFFAOYSA-N

Compound name

2-amino-1,3-benzothiazole-5,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.015 Da
Monoisotopic Mass: 1.3
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]+	183.022276	131.7
[M+Na]+	205.004218	143.7
[M-H]-	181.007724	133.6
[M+NH4]+	200.048823	152.7
[M+K]+	220.978158	139.3
[M+H-H2O]+	165.012260	127.0
[M+HCOO]-	227.013201	150.4
[M+CH3COO]-	241.028851	145.8
[M+Na-2H]-	202.989666	136.2
[M]+	182.01445142	133.6
[M]-	182.01554858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe