CID 42329

4h-1,4-benzoxazin-3-one, 2,3-dihydro-6-chloro-4-(3-dimethylaminopropyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₂

SMILES

CN(C)CCCN1C(=O)COC2=C1C=C(C=C2)Cl

InChI

InChI=1S/C13H17ClN2O2/c1-15(2)6-3-7-16-11-8-10(14)4-5-12(11)18-9-13(16)17/h4-5,8H,3,6-7,9H2,1-2H3

InChIKey

LNFPOBQPAWJNIH-UHFFFAOYSA-N

Compound name

6-chloro-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.09787 Da
Monoisotopic Mass: 2.1
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]+	269.105146	160.4
[M+Na]+	291.087088	168.6
[M-H]-	267.090594	165.1
[M+NH4]+	286.131693	176.9
[M+K]+	307.061028	166.1
[M+H-H2O]+	251.095130	153.3
[M+HCOO]-	313.096071	175.8
[M+CH3COO]-	327.111721	202.9
[M+Na-2H]-	289.072536	165.4
[M]+	268.09732142	164.6
[M]-	268.09841858	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.