CID 15636

5-chloro-6-methoxy-2-benzoxazolinone

Structural Information

Molecular Formula

C₈H₆ClNO₃

SMILES

COC1=C(C=C2C(=C1)OC(=O)N2)Cl

InChI

InChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11)

InChIKey

QQQYQWNSMUHSCK-UHFFFAOYSA-N

Compound name

5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 199.00362 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]+	200.01090	133.7
[M+Na]+	221.99284	148.9
[M+NH4]+	217.03744	142.1
[M+K]+	237.96678	144.7
[M-H]-	197.99634	135.9
[M+Na-2H]-	219.97829	139.6
[M]+	199.00307	136.8
[M]-	199.00417	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe