CID 26724

14529-12-5

Structural Information

Molecular Formula

C₉H₆ClNO₃

SMILES

CN1C2=C(C=C(C=C2)Cl)C(=O)OC1=O

InChI

InChI=1S/C9H6ClNO3/c1-11-7-3-2-5(10)4-6(7)8(12)14-9(11)13/h2-4H,1H3

InChIKey

FKTQNWWDMJDNHA-UHFFFAOYSA-N

Compound name

6-chloro-1-methyl-3,1-benzoxazine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 148
Patents: 211.00362 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]+	212.01090	135.5
[M+Na]+	233.99284	149.5
[M-H]-	209.99634	140.9
[M+NH4]+	229.03744	154.6
[M+K]+	249.96678	146.4
[M+H-H2O]+	194.00088	130.1
[M+HCOO]-	256.00182	154.2
[M+CH3COO]-	270.01747	184.6
[M+Na-2H]-	231.97829	144.6
[M]+	211.00307	142.0
[M]-	211.00417	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe