CID 512385

Schembl6313387

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₄S

SMILES

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

InChI

InChI=1S/C16H18N2O4S/c1-3-22-13(19)9-18-7-6-17-16(20)15-14(18)11-8-10(21-2)4-5-12(11)23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,20)

InChIKey

TYSUUVXPXWXVOS-UHFFFAOYSA-N

Compound name

ethyl 2-(9-methoxy-5-oxo-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 334.09872 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]+	335.105996	175.3
[M+Na]+	357.087938	182.8
[M-H]-	333.091444	178.6
[M+NH4]+	352.132543	189.6
[M+K]+	373.061878	182.8
[M+H-H2O]+	317.095980	169.0
[M+HCOO]-	379.096921	187.3
[M+CH3COO]-	393.112571	206.2
[M+Na-2H]-	355.073386	175.5
[M]+	334.09817142	178.0
[M]-	334.09926858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe