CID 512549

Chembl319171

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

COC1=CC2=C(C=C1)SC3=C2NCCNC3=O

InChI

InChI=1S/C12H12N2O2S/c1-16-7-2-3-9-8(6-7)10-11(17-9)12(15)14-5-4-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15)

InChIKey

YLQOELRYUQBERL-UHFFFAOYSA-N

Compound name

9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 248.06195 Da
Monoisotopic Mass: 2.3
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]+	249.06923	153.2
[M+Na]+	271.05117	161.8
[M-H]-	247.05467	155.4
[M+NH4]+	266.09577	170.3
[M+K]+	287.02511	160.3
[M+H-H2O]+	231.05921	147.7
[M+HCOO]-	293.06015	165.6
[M+CH3COO]-	307.07580	164.2
[M+Na-2H]-	269.03662	156.0
[M]+	248.06140	151.3
[M]-	248.06250	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe