CID 512561

Chembl100818

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

C[C@H]1CNC2=C(C(=O)N1)SC3=C2C=C(C=C3)OC

InChI

InChI=1S/C13H14N2O2S/c1-7-6-14-11-9-5-8(17-2)3-4-10(9)18-12(11)13(16)15-7/h3-5,7,14H,6H2,1-2H3,(H,15,16)/t7-/m0/s1

InChIKey

QAQKNZRNOQBKRE-ZETCQYMHSA-N

Compound name

(3S)-9-methoxy-3-methyl-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: 3
References: 3
Patents: 262.0776 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]+	263.084876	157.7
[M+Na]+	285.066818	166.6
[M-H]-	261.070324	160.1
[M+NH4]+	280.111423	174.5
[M+K]+	301.040758	165.1
[M+H-H2O]+	245.074860	152.2
[M+HCOO]-	307.075801	169.7
[M+CH3COO]-	321.091451	168.6
[M+Na-2H]-	283.052266	159.3
[M]+	262.07705142	156.4
[M]-	262.07814858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe