CID 71755447

1394041-25-8

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

CC(CC1=CC=CC=C1Br)N=C=O

InChI

InChI=1S/C10H10BrNO/c1-8(12-7-13)6-9-4-2-3-5-10(9)11/h2-5,8H,6H2,1H3

InChIKey

UBSKKEZRIWMXBO-UHFFFAOYSA-N

Compound name

1-bromo-2-(2-isocyanatopropyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.99458 Da
Monoisotopic Mass: 4.0
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]+	240.00186	143.0
[M+Na]+	261.98380	153.9
[M-H]-	237.98730	150.5
[M+NH4]+	257.02840	164.6
[M+K]+	277.95774	143.1
[M+H-H2O]+	221.99184	142.3
[M+HCOO]-	283.99278	166.6
[M+CH3COO]-	298.00843	193.2
[M+Na-2H]-	259.96925	150.4
[M]+	238.99403	162.5
[M]-	238.99513	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.