CID 10660412

Sinalbin a

Structural Information

Molecular Formula
C12H12N2O2S2
SMILES
CON1C2=CC=CC=C2C3=C1SC(=NC3)S(=O)C
InChI
InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3
InChIKey
IVCVQRJWYKCARE-UHFFFAOYSA-N
Compound name
9-methoxy-2-methylsulfinyl-4H-[1,3]thiazino[6,5-b]indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

280.03403 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04131 156.5
[M+Na]+ 303.02325 168.7
[M-H]- 279.02675 160.2
[M+NH4]+ 298.06785 175.4
[M+K]+ 318.99719 164.0
[M+H-H2O]+ 263.03129 151.2
[M+HCOO]- 325.03223 167.4
[M+CH3COO]- 339.04788 169.1
[M+Na-2H]- 301.00870 159.2
[M]+ 280.03348 163.4
[M]- 280.03458 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.