CID 22394446

367501-41-5

Structural Information

Molecular Formula

C₁₀H₉NO₄S

SMILES

CS(=O)(=O)C1=CC2=C(C=C1)NC(=C2)C(=O)O

InChI

InChI=1S/C10H9NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)

InChIKey

OMDMAZNVKWBUDD-UHFFFAOYSA-N

Compound name

5-methylsulfonyl-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 239.02522 Da
Monoisotopic Mass: 1.5
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]+	240.03250	149.9
[M+Na]+	262.01444	160.7
[M+NH4]+	257.05904	156.2
[M+K]+	277.98838	156.9
[M-H]-	238.01794	148.4
[M+Na-2H]-	259.99989	153.2
[M]+	239.02467	151.2
[M]-	239.02577	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe