CID 870689

Gnf-pf-2099

Structural Information

Molecular Formula

C₁₃H₁₇N₂S

SMILES

CC[N+]1=C(SC2=CC=CC=C21)C=CN(C)C

InChI

InChI=1S/C13H17N2S/c1-4-15-11-7-5-6-8-12(11)16-13(15)9-10-14(2)3/h5-10H,4H2,1-3H3/q+1

InChIKey

UYNXHUOESPMDFA-UHFFFAOYSA-N

Compound name

2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 3
Patents: 233.11125 Da
Monoisotopic Mass: 3.4
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]+	234.11853	151.1
[M+Na]+	256.10047	161.1
[M-H]-	232.10397	156.9
[M+NH4]+	251.14507	172.1
[M+K]+	272.07441	151.9
[M+H-H2O]+	216.10851	147.3
[M+HCOO]-	278.10945	171.5
[M+CH3COO]-	292.12510	189.2
[M+Na-2H]-	254.08592	156.4
[M]+	233.11070	155.4
[M]-	233.11180	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe