CID 4439601

13160-55-9

Structural Information

Molecular Formula

C₁₃H₁₂ClNO

SMILES

C1=CC=C(C(=C1)CNC2=CC(=CC=C2)Cl)O

InChI

InChI=1S/C13H12ClNO/c14-11-5-3-6-12(8-11)15-9-10-4-1-2-7-13(10)16/h1-8,15-16H,9H2

InChIKey

GLNKHORJYRGXQS-UHFFFAOYSA-N

Compound name

2-[(3-chloroanilino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 233.06075 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]+	234.068026	149.1
[M+Na]+	256.049968	157.6
[M-H]-	232.053474	154.6
[M+NH4]+	251.094573	167.0
[M+K]+	272.023908	151.6
[M+H-H2O]+	216.058010	143.0
[M+HCOO]-	278.058951	169.1
[M+CH3COO]-	292.074601	189.4
[M+Na-2H]-	254.035416	155.7
[M]+	233.06020142	149.7
[M]-	233.06129858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe