CID 454851

3phs-2indolconme

Structural Information

Molecular Formula

C₁₆H₁₄N₂OS

SMILES

CNC(=O)C1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3

InChI

InChI=1S/C16H14N2OS/c1-17-16(19)14-15(20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)18-14/h2-10,18H,1H3,(H,17,19)

InChIKey

QMDHGQMUCLDYCH-UHFFFAOYSA-N

Compound name

N-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 282.08267 Da
Monoisotopic Mass: 3.7
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]+	283.08995	162.4
[M+Na]+	305.07189	171.8
[M-H]-	281.07539	168.3
[M+NH4]+	300.11649	179.7
[M+K]+	321.04583	165.3
[M+H-H2O]+	265.07993	155.4
[M+HCOO]-	327.08087	180.9
[M+CH3COO]-	341.09652	174.4
[M+Na-2H]-	303.05734	165.9
[M]+	282.08212	164.7
[M]-	282.08322	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe