CID 512547

Chembl321737

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S₂

SMILES

COC1=CC2=C(C=C1)SC3=C2S(=O)CCNC3=O

InChI

InChI=1S/C12H11NO3S2/c1-16-7-2-3-9-8(6-7)11-10(17-9)12(14)13-4-5-18(11)15/h2-3,6H,4-5H2,1H3,(H,13,14)

InChIKey

QMNYITDIAQVMPQ-UHFFFAOYSA-N

Compound name

9-methoxy-1-oxo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 281.01804 Da
Monoisotopic Mass: 1.4
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]+	282.02532	160.7
[M+Na]+	304.00726	169.6
[M-H]-	280.01076	165.1
[M+NH4]+	299.05186	178.5
[M+K]+	319.98120	168.6
[M+H-H2O]+	264.01530	156.8
[M+HCOO]-	326.01624	170.5
[M+CH3COO]-	340.03189	171.8
[M+Na-2H]-	301.99271	161.7
[M]+	281.01749	161.9
[M]-	281.01859	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe