CID 3056086

4-(n-methylaminomethyl)-1-oxo-2,3,4,9-tetrahydrothiopyrano(2,3-b)indole oxalate

Structural Information

Molecular Formula
C13H16N2OS
SMILES
CNCC1CCS(=O)C2=C1C3=CC=CC=C3N2
InChI
InChI=1S/C13H16N2OS/c1-14-8-9-6-7-17(16)13-12(9)10-4-2-3-5-11(10)15-13/h2-5,9,14-15H,6-8H2,1H3
InChIKey
GBQYKWDMTCOEAP-UHFFFAOYSA-N
Compound name
N-methyl-1-(1-oxo-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.09833 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10561 151.0
[M+Na]+ 271.08755 160.7
[M-H]- 247.09105 154.2
[M+NH4]+ 266.13215 171.2
[M+K]+ 287.06149 154.9
[M+H-H2O]+ 231.09559 145.4
[M+HCOO]- 293.09653 167.0
[M+CH3COO]- 307.11218 163.3
[M+Na-2H]- 269.07300 155.3
[M]+ 248.09778 152.0
[M]- 248.09888 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe