CID 735868

205873-28-5

Structural Information

Molecular Formula

C₁₁H₁₁NO₄S

SMILES

COC(=O)C1=CC2=C(N1)C=CC(=C2)S(=O)(=O)C

InChI

InChI=1S/C11H11NO4S/c1-16-11(13)10-6-7-5-8(17(2,14)15)3-4-9(7)12-10/h3-6,12H,1-2H3

InChIKey

NVOKZHQKGPZQFP-UHFFFAOYSA-N

Compound name

methyl 5-methylsulfonyl-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 253.04088 Da
Monoisotopic Mass: 1.7
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]+	254.04816	154.3
[M+Na]+	276.03010	165.5
[M+NH4]+	271.07470	160.8
[M+K]+	292.00404	161.1
[M-H]-	252.03360	153.3
[M+Na-2H]-	274.01555	158.0
[M]+	253.04033	155.9
[M]-	253.04143	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe