CID 363754

Nsc628946

Structural Information

Molecular Formula

C₁₆H₁₃NO₃S

SMILES

COC1=C(C2=C3C(=C1)C=CN=C3C4=C(OC=C24)SC)OC

InChI

InChI=1S/C16H13NO3S/c1-18-10-6-8-4-5-17-14-11(8)12(15(10)19-2)9-7-20-16(21-3)13(9)14/h4-7H,1-3H3

InChIKey

KEWOBOAPSKTWLC-UHFFFAOYSA-N

Compound name

7,8-dimethoxy-13-methylsulfanyl-12-oxa-2-azatetracyclo[7.5.1.05,15.010,14]pentadeca-1,3,5,7,9(15),10,13-heptaene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.0616 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]+	300.068876	166.0
[M+Na]+	322.050818	180.2
[M-H]-	298.054324	173.4
[M+NH4]+	317.095423	187.6
[M+K]+	338.024758	177.4
[M+H-H2O]+	282.058860	161.7
[M+HCOO]-	344.059801	184.5
[M+CH3COO]-	358.075451	180.5
[M+Na-2H]-	320.036266	170.0
[M]+	299.06105142	179.8
[M]-	299.06214858	179.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.