CID 129054

105554-89-0

Structural Information

Molecular Formula

C₁₃H₁₀N₂OS

SMILES

C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)N

InChI

InChI=1S/C13H10N2OS/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,14H2,(H,15,16)

InChIKey

QMOTTXDANOXDPK-UHFFFAOYSA-N

Compound name

3-amino-5H-benzo[b][1,4]benzothiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 242.05139 Da
Monoisotopic Mass: 2.2
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]+	243.05867	150.7
[M+Na]+	265.04061	158.5
[M-H]-	241.04411	154.5
[M+NH4]+	260.08521	167.5
[M+K]+	281.01455	157.3
[M+H-H2O]+	225.04865	145.4
[M+HCOO]-	287.04959	164.7
[M+CH3COO]-	301.06524	161.8
[M+Na-2H]-	263.02606	155.9
[M]+	242.05084	146.5
[M]-	242.05194	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe