CID 454849

5cl3phs-2indolcoome

Structural Information

Molecular Formula

C₁₆H₁₂ClNO₂S

SMILES

COC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SC3=CC=CC=C3

InChI

InChI=1S/C16H12ClNO2S/c1-20-16(19)14-15(21-11-5-3-2-4-6-11)12-9-10(17)7-8-13(12)18-14/h2-9,18H,1H3

InChIKey

KTNJDRXZRDQUKW-UHFFFAOYSA-N

Compound name

methyl 5-chloro-3-phenylsulfanyl-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 317.02774 Da
Monoisotopic Mass: 4.9
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]+	318.03502	169.2
[M+Na]+	340.01696	180.8
[M-H]-	316.02046	175.6
[M+NH4]+	335.06156	186.6
[M+K]+	355.99090	173.7
[M+H-H2O]+	300.02500	163.3
[M+HCOO]-	362.02594	182.3
[M+CH3COO]-	376.04159	181.5
[M+Na-2H]-	338.00241	170.8
[M]+	317.02719	176.1
[M]-	317.02829	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe