CID 117275283

1891072-54-0

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

COC(=O)NC1=CC=C(C=C1)CBr

InChI

InChI=1S/C9H10BrNO2/c1-13-9(12)11-8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3,(H,11,12)

InChIKey

XUKIVPRPJHTDHK-UHFFFAOYSA-N

Compound name

methyl N-[4-(bromomethyl)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 242.98949 Da
Monoisotopic Mass: 2.5
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]+	243.99677	143.7
[M+Na]+	265.97871	154.2
[M-H]-	241.98221	150.0
[M+NH4]+	261.02331	164.6
[M+K]+	281.95265	143.8
[M+H-H2O]+	225.98675	143.0
[M+HCOO]-	287.98769	166.2
[M+CH3COO]-	302.00334	190.0
[M+Na-2H]-	263.96416	151.1
[M]+	242.98894	163.0
[M]-	242.99004	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe