CID 11425998

1-methoxyspirobrassinin

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S₂

SMILES

CON1C2=CC=CC=C2C3(C1=O)CN=C(S3)SC

InChI

InChI=1S/C12H12N2O2S2/c1-16-14-9-6-4-3-5-8(9)12(10(14)15)7-13-11(17-2)18-12/h3-6H,7H2,1-2H3

InChIKey

HXTLALYTXJCGLD-UHFFFAOYSA-N

Compound name

1'-methoxy-2-methylsulfanylspiro[4H-1,3-thiazole-5,3'-indole]-2'-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 2
Patents: 280.03403 Da
Monoisotopic Mass: 2.0
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]+	281.04131	159.2
[M+Na]+	303.02325	171.7
[M-H]-	279.02675	164.4
[M+NH4]+	298.06785	181.3
[M+K]+	318.99719	167.7
[M+H-H2O]+	263.03129	155.0
[M+HCOO]-	325.03223	171.0
[M+CH3COO]-	339.04788	172.2
[M+Na-2H]-	301.00870	159.7
[M]+	280.03348	165.0
[M]-	280.03458	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe