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

2
Patents

248.09833 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.105606 151.0
[M+Na]+ 271.087548 160.7
[M-H]- 247.091054 154.2
[M+NH4]+ 266.132153 171.2
[M+K]+ 287.061488 154.9
[M+H-H2O]+ 231.095590 145.4
[M+HCOO]- 293.096531 167.0
[M+CH3COO]- 307.112181 163.3
[M+Na-2H]- 269.072996 155.3
[M]+ 248.09778142 152.0
[M]- 248.09887858 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