CID 112684

6-chloro-2-(2-chloropropyl)-2,3-dihydro-3-hydroxy-4h-1,3-benzoxazin-4-one

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₃

SMILES

CC(CC1N(C(=O)C2=C(O1)C=CC(=C2)Cl)O)Cl

InChI

InChI=1S/C11H11Cl2NO3/c1-6(12)4-10-14(16)11(15)8-5-7(13)2-3-9(8)17-10/h2-3,5-6,10,16H,4H2,1H3

InChIKey

PURUODHGBYOTFL-UHFFFAOYSA-N

Compound name

6-chloro-2-(2-chloropropyl)-3-hydroxy-2H-1,3-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 275.0116 Da
Monoisotopic Mass: 2.8
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]+	276.018876	154.1
[M+Na]+	298.000818	164.2
[M-H]-	274.004324	156.2
[M+NH4]+	293.045423	169.9
[M+K]+	313.974758	160.1
[M+H-H2O]+	258.008860	149.4
[M+HCOO]-	320.009801	161.4
[M+CH3COO]-	334.025451	194.9
[M+Na-2H]-	295.986266	157.7
[M]+	275.01105142	157.6
[M]-	275.01214858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe