CID 66553611

1394957-71-1

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₃

SMILES

C1[C@H]2[C@@H](C3=C1C=CC(=C3)Br)N(C(=O)CO2)O

InChI

InChI=1S/C11H10BrNO3/c12-7-2-1-6-3-9-11(8(6)4-7)13(15)10(14)5-16-9/h1-2,4,9,11,15H,3,5H2/t9-,11+/m0/s1

InChIKey

FQXSUQCCAHKURK-GXSJLCMTSA-N

Compound name

(4aR,9aS)-6-bromo-4-hydroxy-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 282.9844 Da
Monoisotopic Mass: 1.2
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]+	283.991676	155.5
[M+Na]+	305.973618	167.8
[M-H]-	281.977124	161.8
[M+NH4]+	301.018223	176.0
[M+K]+	321.947558	157.6
[M+H-H2O]+	265.981660	156.1
[M+HCOO]-	327.982601	170.4
[M+CH3COO]-	341.998251	169.6
[M+Na-2H]-	303.959066	161.3
[M]+	282.98385142	173.2
[M]-	282.98494858	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe