CID 79727

5625-99-0

Structural Information

Molecular Formula

C₁₂H₁₂ClN₂OP

SMILES

C1=CC=C(C=C1)NP(=O)(NC2=CC=CC=C2)Cl

InChI

InChI=1S/C12H12ClN2OP/c13-17(16,14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChIKey

SEJRCEHFBBPZIV-UHFFFAOYSA-N

Compound name

N-[anilino(chloro)phosphoryl]aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 266.03757 Da
Monoisotopic Mass: 3.9
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]+	267.04485	157.1
[M+Na]+	289.02679	163.8
[M-H]-	265.03029	162.4
[M+NH4]+	284.07139	173.9
[M+K]+	305.00073	158.5
[M+H-H2O]+	249.03483	148.1
[M+HCOO]-	311.03577	183.4
[M+CH3COO]-	325.05142	198.1
[M+Na-2H]-	287.01224	163.1
[M]+	266.03702	157.7
[M]-	266.03812	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe