CID 14852907

134539-55-2

Structural Information

Molecular Formula

C₇H₁₀BrNO

SMILES

CC(C)C1=NOC(=C1)CBr

InChI

InChI=1S/C7H10BrNO/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,4H2,1-2H3

InChIKey

XPGUOAQTTSKMGE-UHFFFAOYSA-N

Compound name

5-(bromomethyl)-3-propan-2-yl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 202.99458 Da
Monoisotopic Mass: 2.1
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]+	204.00186	137.2
[M+Na]+	225.98380	149.5
[M-H]-	201.98730	143.2
[M+NH4]+	221.02840	159.4
[M+K]+	241.95774	141.0
[M+H-H2O]+	185.99184	137.4
[M+HCOO]-	247.99278	157.8
[M+CH3COO]-	262.00843	182.5
[M+Na-2H]-	223.96925	144.0
[M]+	202.99403	157.8
[M]-	202.99513	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe