CID 9837171

4299-07-4

Structural Information

Molecular Formula

C₁₁H₁₃NOS

SMILES

CCCCN1C(=O)C2=CC=CC=C2S1

InChI

InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3

InChIKey

LUYIHWDYPAZCNN-UHFFFAOYSA-N

Compound name

2-butyl-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2798
Patents: 207.0718 Da
Monoisotopic Mass: 2.7
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]+	208.07908	142.0
[M+Na]+	230.06102	153.8
[M-H]-	206.06452	146.5
[M+NH4]+	225.10562	164.1
[M+K]+	246.03496	149.7
[M+H-H2O]+	190.06906	136.4
[M+HCOO]-	252.07000	162.2
[M+CH3COO]-	266.08565	184.4
[M+Na-2H]-	228.04647	146.1
[M]+	207.07125	148.2
[M]-	207.07235	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe