CID 3056147

73426-20-7

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CNCCC1CCSC2=C1C3=CC=CC=C3N2C(=O)O

InChI

InChI=1S/C15H18N2O2S/c1-16-8-6-10-7-9-20-14-13(10)11-4-2-3-5-12(11)17(14)15(18)19/h2-5,10,16H,6-9H2,1H3,(H,18,19)

InChIKey

CDRVDLZKGVAWKH-UHFFFAOYSA-N

Compound name

4-[2-(methylamino)ethyl]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.1089 Da
Monoisotopic Mass: 0.6
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]+	291.116176	163.6
[M+Na]+	313.098118	171.8
[M-H]-	289.101624	166.5
[M+NH4]+	308.142723	181.8
[M+K]+	329.072058	166.7
[M+H-H2O]+	273.106160	157.6
[M+HCOO]-	335.107101	178.0
[M+CH3COO]-	349.122751	174.6
[M+Na-2H]-	311.083566	166.1
[M]+	290.10835142	165.9
[M]-	290.10944858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.