CID 30630

Brofoxine

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₂

SMILES

CC1(C2=C(C=CC(=C2)Br)NC(=O)O1)C

InChI

InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)

InChIKey

JRXGULDSFFLUAO-UHFFFAOYSA-N

Compound name

6-bromo-4,4-dimethyl-1H-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 514
Patents: 254.98949 Da
Monoisotopic Mass: 2.4
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]+	255.99677	145.0
[M+Na]+	277.97871	157.7
[M-H]-	253.98221	150.7
[M+NH4]+	273.02331	165.9
[M+K]+	293.95265	147.4
[M+H-H2O]+	237.98675	145.7
[M+HCOO]-	299.98769	161.0
[M+CH3COO]-	314.00334	188.9
[M+Na-2H]-	275.96416	154.2
[M]+	254.98894	163.1
[M]-	254.99004	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe