CID 117079

71215-89-9

Structural Information

Molecular Formula

C₁₄H₁₁NS

SMILES

CC1=NC2=C(S1)C=CC(=C2)C3=CC=CC=C3

InChI

InChI=1S/C14H11NS/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

KUZZADDAFBFKBN-UHFFFAOYSA-N

Compound name

2-methyl-5-phenyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 225.06122 Da
Monoisotopic Mass: 4.4
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]+	226.068496	146.7
[M+Na]+	248.050438	158.7
[M-H]-	224.053944	154.4
[M+NH4]+	243.095043	167.7
[M+K]+	264.024378	153.2
[M+H-H2O]+	208.058480	140.2
[M+HCOO]-	270.059421	167.1
[M+CH3COO]-	284.075071	161.2
[M+Na-2H]-	246.035886	151.6
[M]+	225.06067142	150.7
[M]-	225.06176858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe