CID 129631405

Sumatriptan al

Structural Information

Molecular Formula

C₁₅H₂₁N₃O₃S

SMILES

CNS(=O)(=O)CC1=CC2=C(C=C1)N(C=C2CCN(C)C)C=O

InChI

InChI=1S/C15H21N3O3S/c1-16-22(20,21)10-12-4-5-15-14(8-12)13(6-7-17(2)3)9-18(15)11-19/h4-5,8-9,11,16H,6-7,10H2,1-3H3

InChIKey

WYHNVRHDTNSQBV-UHFFFAOYSA-N

Compound name

1-[3-[2-(dimethylamino)ethyl]-1-formylindol-5-yl]-N-methylmethanesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.13037 Da
Monoisotopic Mass: 1.1
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]+	324.137646	174.7
[M+Na]+	346.119588	183.8
[M-H]-	322.123094	180.0
[M+NH4]+	341.164193	191.6
[M+K]+	362.093528	180.3
[M+H-H2O]+	306.127630	167.7
[M+HCOO]-	368.128571	194.8
[M+CH3COO]-	382.144221	213.7
[M+Na-2H]-	344.105036	178.1
[M]+	323.12982142	183.1
[M]-	323.13091858	183.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.