CID 3040324

Brn 1221695

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄

SMILES

CCCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(CO)O

InChI

InChI=1S/C14H18ClNO4/c1-2-3-13-14(19)16(7-10(18)8-17)11-6-9(15)4-5-12(11)20-13/h4-6,10,13,17-18H,2-3,7-8H2,1H3

InChIKey

LDWCMLUEVKEVDR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 299.09244 Da
Monoisotopic Mass: 1.7
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]+	300.099716	166.1
[M+Na]+	322.081658	174.1
[M-H]-	298.085164	167.0
[M+NH4]+	317.126263	179.7
[M+K]+	338.055598	170.3
[M+H-H2O]+	282.089700	160.2
[M+HCOO]-	344.090641	176.2
[M+CH3COO]-	358.106291	199.2
[M+Na-2H]-	320.067106	168.5
[M]+	299.09189142	169.3
[M]-	299.09298858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe