CID 454852

5cl3phs-2indolconme

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂OS

SMILES

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

InChI

InChI=1S/C16H13ClN2OS/c1-18-16(20)14-15(21-11-5-3-2-4-6-11)12-9-10(17)7-8-13(12)19-14/h2-9,19H,1H3,(H,18,20)

InChIKey

BEAHKSVMGOSPPN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 316.0437 Da
Monoisotopic Mass: 4.4
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]+	317.05098	169.6
[M+Na]+	339.03292	180.4
[M-H]-	315.03642	175.7
[M+NH4]+	334.07752	186.6
[M+K]+	355.00686	172.5
[M+H-H2O]+	299.04096	163.4
[M+HCOO]-	361.04190	183.4
[M+CH3COO]-	375.05755	181.4
[M+Na-2H]-	337.01837	171.8
[M]+	316.04315	174.3
[M]-	316.04425	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe