CID 4146248

5-bromo-2-methoxyphenethyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₂

SMILES

COC1=C(C=C(C=C1)Br)CCN=C=O

InChI

InChI=1S/C10H10BrNO2/c1-14-10-3-2-9(11)6-8(10)4-5-12-7-13/h2-3,6H,4-5H2,1H3

InChIKey

IEKFZVSKEVFNQZ-UHFFFAOYSA-N

Compound name

4-bromo-2-(2-isocyanatoethyl)-1-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 254.98949 Da
Monoisotopic Mass: 3.6
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	144.2
[M+Na]+	277.97871	156.1
[M-H]-	253.98221	152.0
[M+NH4]+	273.02331	165.5
[M+K]+	293.95265	145.4
[M+H-H2O]+	237.98675	143.4
[M+HCOO]-	299.98769	169.0
[M+CH3COO]-	314.00334	195.4
[M+Na-2H]-	275.96416	152.2
[M]+	254.98894	166.0
[M]-	254.99004	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe