CID 200772

Brn 1022527

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂S

SMILES

COC1=CC=C(C=C1)N2C(=O)CC3C2=NC4=CC=CC=C4S3

InChI

InChI=1S/C17H14N2O2S/c1-21-12-8-6-11(7-9-12)19-16(20)10-15-17(19)18-13-4-2-3-5-14(13)22-15/h2-9,15H,10H2,1H3

InChIKey

WIEJDKDHMZHBGX-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.0776 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]+	311.084876	169.6
[M+Na]+	333.066818	180.0
[M-H]-	309.070324	176.0
[M+NH4]+	328.111423	186.4
[M+K]+	349.040758	174.3
[M+H-H2O]+	293.074860	161.8
[M+HCOO]-	355.075801	183.7
[M+CH3COO]-	369.091451	181.2
[M+Na-2H]-	331.052266	172.0
[M]+	310.07705142	172.6
[M]-	310.07814858	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.