CID 3044533

57463-00-0

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCO

InChI

InChI=1S/C12H14ClNO3/c1-8-12(16)14(5-2-6-15)10-7-9(13)3-4-11(10)17-8/h3-4,7-8,15H,2,5-6H2,1H3

InChIKey

JXUNKXKFQYWLKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.06622 Da
Monoisotopic Mass: 1.8
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]+	256.073496	154.1
[M+Na]+	278.055438	163.9
[M-H]-	254.058944	156.7
[M+NH4]+	273.100043	170.4
[M+K]+	294.029378	160.2
[M+H-H2O]+	238.063480	148.3
[M+HCOO]-	300.064421	167.1
[M+CH3COO]-	314.080071	192.4
[M+Na-2H]-	276.040886	159.1
[M]+	255.06567142	157.5
[M]-	255.06676858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.