CID 117062

71205-40-8

Structural Information

Molecular Formula

C₁₄H₁₄NS

SMILES

CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C

InChI

InChI=1S/C14H14NS/c1-3-15-10(2)16-13-9-8-11-6-4-5-7-12(11)14(13)15/h4-9H,3H2,1-2H3/q+1

InChIKey

ATFWYVHOXDEENI-UHFFFAOYSA-N

Compound name

1-ethyl-2-methylbenzo[e][1,3]benzothiazol-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 228.0847 Da
Monoisotopic Mass: 4.5
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]+	229.09198	148.3
[M+Na]+	251.07392	160.6
[M-H]-	227.07742	154.1
[M+NH4]+	246.11852	170.4
[M+K]+	267.04786	150.0
[M+H-H2O]+	211.08196	145.2
[M+HCOO]-	273.08290	166.7
[M+CH3COO]-	287.09855	184.6
[M+Na-2H]-	249.05937	155.5
[M]+	228.08415	152.7
[M]-	228.08525	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe