CID 11500237

Jtt-552

Structural Information

Molecular Formula

C₁₅H₁₂ClNO₃

SMILES

C1COC2=CC=CC=C2N1C(=O)C3=CC(=C(C=C3)O)Cl

InChI

InChI=1S/C15H12ClNO3/c16-11-9-10(5-6-13(11)18)15(19)17-7-8-20-14-4-2-1-3-12(14)17/h1-6,9,18H,7-8H2

InChIKey

NKNBVPIUIOUXEO-UHFFFAOYSA-N

Compound name

(3-chloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 289.05057 Da
Monoisotopic Mass: 3.0
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]+	290.057846	162.0
[M+Na]+	312.039788	170.7
[M-H]-	288.043294	167.5
[M+NH4]+	307.084393	176.0
[M+K]+	328.013728	166.3
[M+H-H2O]+	272.047830	154.5
[M+HCOO]-	334.048771	174.4
[M+CH3COO]-	348.064421	173.3
[M+Na-2H]-	310.025236	167.2
[M]+	289.05002142	163.0
[M]-	289.05111858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe