CID 512550

Chembl322918

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OC

InChI

InChI=1S/C13H14N2O2S/c1-15-6-5-14-13(16)12-11(15)9-7-8(17-2)3-4-10(9)18-12/h3-4,7H,5-6H2,1-2H3,(H,14,16)

InChIKey

WFLQIDRVSVUYIY-UHFFFAOYSA-N

Compound name

9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 262.0776 Da
Monoisotopic Mass: 2.4
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]+	263.08488	157.3
[M+Na]+	285.06682	166.7
[M-H]-	261.07032	161.0
[M+NH4]+	280.11142	174.8
[M+K]+	301.04076	165.8
[M+H-H2O]+	245.07486	151.6
[M+HCOO]-	307.07580	170.7
[M+CH3COO]-	321.09145	168.8
[M+Na-2H]-	283.05227	159.3
[M]+	262.07705	157.7
[M]-	262.07815	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe