CID 58745539

1369829-80-0

Structural Information

Molecular Formula

C₁₀H₁₂BrF

SMILES

CC(C)(C)C1=CC(=C(C=C1)Br)F

InChI

InChI=1S/C10H12BrF/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6H,1-3H3

InChIKey

SYOOUBIFOOVLMY-UHFFFAOYSA-N

Compound name

1-bromo-4-tert-butyl-2-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 230.01064 Da
Monoisotopic Mass: 4.4
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]+	231.01792	143.3
[M+Na]+	252.99986	155.9
[M-H]-	229.00336	149.0
[M+NH4]+	248.04446	165.7
[M+K]+	268.97380	144.7
[M+H-H2O]+	213.00790	143.6
[M+HCOO]-	275.00884	162.5
[M+CH3COO]-	289.02449	189.3
[M+Na-2H]-	250.98531	150.4
[M]+	230.01009	161.2
[M]-	230.01119	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe