CID 15958934

Chembl1650742

Structural Information

Molecular Formula

C₂₁H₁₆ClN₂O₂P

SMILES

C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=C(NC4=C3C=C(C=C4)Cl)C(=O)N

InChI

InChI=1S/C21H16ClN2O2P/c22-14-11-12-18-17(13-14)20(19(24-18)21(23)25)27(26,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,24H,(H2,23,25)

InChIKey

ATWQGXCSWDKEMW-UHFFFAOYSA-N

Compound name

5-chloro-3-diphenylphosphoryl-1H-indole-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 394.06378 Da
Monoisotopic Mass: 4.0
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]+	395.07106	192.1
[M+Na]+	417.05300	200.6
[M-H]-	393.05650	199.2
[M+NH4]+	412.09760	204.3
[M+K]+	433.02694	192.6
[M+H-H2O]+	377.06104	181.2
[M+HCOO]-	439.06198	213.0
[M+CH3COO]-	453.07763	218.6
[M+Na-2H]-	415.03845	192.0
[M]+	394.06323	193.3
[M]-	394.06433	193.3

Literature stripe

literature stripe

Patent stripe

patents stripe