CID 512403

Schembl6314267

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CCCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OC

InChI

InChI=1S/C15H18N2O2S/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h4-5,9H,3,6-8H2,1-2H3,(H,16,18)

InChIKey

VAGZJNBDEPJWOW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 290.1089 Da
Monoisotopic Mass: 3.3
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]+	291.116176	165.9
[M+Na]+	313.098118	174.4
[M-H]-	289.101624	169.2
[M+NH4]+	308.142723	182.3
[M+K]+	329.072058	173.1
[M+H-H2O]+	273.106160	159.7
[M+HCOO]-	335.107101	178.6
[M+CH3COO]-	349.122751	176.5
[M+Na-2H]-	311.083566	166.9
[M]+	290.10835142	166.9
[M]-	290.10944858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe