CID 170900

50774-65-7

Structural Information

Molecular Formula

C₁₁H₁₄NS

SMILES

CC[N+]1=C(SC2=C1C=C(C=C2)C)C

InChI

InChI=1S/C11H14NS/c1-4-12-9(3)13-11-6-5-8(2)7-10(11)12/h5-7H,4H2,1-3H3/q+1

InChIKey

UPUJUTOIGKMZBA-UHFFFAOYSA-N

Compound name

3-ethyl-2,5-dimethyl-1,3-benzothiazol-3-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 192.0847 Da
Monoisotopic Mass: 3.6
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]+	193.09198	138.2
[M+Na]+	215.07392	150.4
[M-H]-	191.07742	143.3
[M+NH4]+	210.11852	160.9
[M+K]+	231.04786	141.2
[M+H-H2O]+	175.08196	135.6
[M+HCOO]-	237.08290	157.6
[M+CH3COO]-	251.09855	178.0
[M+Na-2H]-	213.05937	143.9
[M]+	192.08415	142.5
[M]-	192.08525	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe