CID 4492215

19197-44-5

Structural Information

Molecular Formula

C₁₀H₁₃NS

SMILES

CC1CCNC2=CC=CC=C2S1

InChI

InChI=1S/C10H13NS/c1-8-6-7-11-9-4-2-3-5-10(9)12-8/h2-5,8,11H,6-7H2,1H3

InChIKey

ONDQDOJJBDXTPY-UHFFFAOYSA-N

Compound name

2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 179.07687 Da
Monoisotopic Mass: 3.0
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]+	180.08415	134.8
[M+Na]+	202.06609	145.6
[M+NH4]+	197.11069	144.2
[M+K]+	218.04003	138.3
[M-H]-	178.06959	137.5
[M+Na-2H]-	200.05154	140.9
[M]+	179.07632	137.6
[M]-	179.07742	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe