CID 113018

63123-34-2

Structural Information

Molecular Formula

C₁₀H₁₂NOS

SMILES

CC1=[N+](C2=CC=CC=C2S1)CCO

InChI

InChI=1S/C10H12NOS/c1-8-11(6-7-12)9-4-2-3-5-10(9)13-8/h2-5,12H,6-7H2,1H3/q+1

InChIKey

DUPDJONYRNIZRW-UHFFFAOYSA-N

Compound name

2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 194.06396 Da
Monoisotopic Mass: 2.2
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]+	195.07124	138.0
[M+Na]+	217.05318	149.2
[M-H]-	193.05668	141.5
[M+NH4]+	212.09778	159.6
[M+K]+	233.02712	139.8
[M+H-H2O]+	177.06122	135.6
[M+HCOO]-	239.06216	156.6
[M+CH3COO]-	253.07781	173.0
[M+Na-2H]-	215.03863	144.7
[M]+	194.06341	141.2
[M]-	194.06451	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe