CID 72157

Tioxidazole

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

CCCOC1=CC2=C(C=C1)N=C(S2)NC(=O)OC

InChI

InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)

InChIKey

HLLICFJUWSZHRJ-UHFFFAOYSA-N

Compound name

methyl N-(6-propoxy-1,3-benzothiazol-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 31540
Patents: 266.0725 Da
Monoisotopic Mass: 3.2
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]+	267.07978	158.3
[M+Na]+	289.06172	169.4
[M+NH4]+	284.10632	165.9
[M+K]+	305.03566	163.4
[M-H]-	265.06522	159.7
[M+Na-2H]-	287.04717	162.9
[M]+	266.07195	160.5
[M]-	266.07305	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe