CID 40204

52042-27-0

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄

SMILES

C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(CO)O

InChI

InChI=1S/C11H12ClNO4/c12-7-1-2-10-9(3-7)13(4-8(15)5-14)11(16)6-17-10/h1-3,8,14-15H,4-6H2

InChIKey

XDCFGLSPLPULQH-UHFFFAOYSA-N

Compound name

6-chloro-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.04547 Da
Monoisotopic Mass: 0.4
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]+	258.05275	152.0
[M+Na]+	280.03469	160.4
[M-H]-	256.03819	153.1
[M+NH4]+	275.07929	167.0
[M+K]+	296.00863	157.2
[M+H-H2O]+	240.04273	146.4
[M+HCOO]-	302.04367	163.1
[M+CH3COO]-	316.05932	188.9
[M+Na-2H]-	278.02014	156.7
[M]+	257.04492	153.7
[M]-	257.04602	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe