CID 11778526

103628-44-0

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄S

SMILES

CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CC(=O)O

InChI

InChI=1S/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)

InChIKey

HFYQCRQPYYPRAT-UHFFFAOYSA-N

Compound name

2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 282.0674 Da
Monoisotopic Mass: 0.1
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]+	283.074676	161.0
[M+Na]+	305.056618	169.9
[M-H]-	281.060124	162.3
[M+NH4]+	300.101223	177.4
[M+K]+	321.030558	165.2
[M+H-H2O]+	265.064660	155.4
[M+HCOO]-	327.065601	176.9
[M+CH3COO]-	341.081251	193.4
[M+Na-2H]-	303.042066	164.8
[M]+	282.06685142	164.6
[M]-	282.06794858	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe