CID 2807151

Tcmdc-123492

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂O

SMILES

C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Cl)N=C2N)O

InChI

InChI=1S/C14H11ClN2O/c15-10-6-7-12-11(8-10)14(18,13(16)17-12)9-4-2-1-3-5-9/h1-8,18H,(H2,16,17)

InChIKey

AUHPEHFGZROMSA-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-3-phenylindol-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 9
Patents: 258.056 Da
Monoisotopic Mass: 2.0
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]+	259.063276	155.6
[M+Na]+	281.045218	167.0
[M-H]-	257.048724	161.1
[M+NH4]+	276.089823	176.0
[M+K]+	297.019158	160.0
[M+H-H2O]+	241.053260	149.3
[M+HCOO]-	303.054201	173.9
[M+CH3COO]-	317.069851	168.5
[M+Na-2H]-	279.030666	161.5
[M]+	258.05545142	156.5
[M]-	258.05654858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe